1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

C308H402N64O22S9 — CID 157225648

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
SMILESC1=CCNCC1.C1=CCOCC1.C1=CNCCC1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1CC1.C1CC2CCC1O2.C1CC2CNCC2C1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCCN1.C1CNCCOC1.C1COCCN1.C1OC2CNC1C2.NC1CC1.NC1COC1.O=C1C=CC=CC1.O=C1CNCCN1.O=S1(=O)CCCCC1.O=S1(=O)CCNCC1.OC1CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CNCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/C10H8.C9H11NO.C9H11N.2C9H7N.C9H10.C9H8.2C8H6N2.2C8H7N.C8H6O.C8H6S.2C7H5NO.C7H5NS.C7H13N.C6H13N.C6H10O.C6H6O.C6H12.C6H6.C5H9NO.2C5H11NO.C5H11N.2C5H9N.C5H5N.C5H10O2S.C5H8O.C5H10.C4H8N2O.C4H10N2.3C4H4N2.C4H9NO2S.C4H9NO.C4H9N.C4H5N.C4H4O.C4H4S.C4H8.2C3H4N2.C3H7NO.2C3H3NO.2C3H3NS.C3H7N.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.CH2N4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-8(3-1)7-10-5-6-11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-6-4-8-5-7(6)3-1;1-2-4-6-7-5-3-1;1-2-6-4-3-5(1)7-6;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;1-4-3-7-5(1)2-6-4;7-5-1-3-6-4-2-5;1-2-6-3-5-7-4-1;4*1-2-4-6-5-3-1;6-8(7)4-2-1-3-5-8;1-2-4-6-5-3-1;1-2-4-5-3-1;7-4-3-5-1-2-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;4-3-1-5-2-3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;4-3-1-2-3;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-8H;1-4,10H,5-7H2;1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-6H;1-5H,6H2;1-4,6H,5H2;2*1-6H;3*1-5H;6-8H,1-5H2;7H,1-6H2;5-6H,1-4H2;1-4H,5H2;1-6H2;1-6H;4-6H,1-3H2;5-7H,1-4H2;6H,1-5H2;6H,1-5H2;2,4,6H,1,3,5H2;1-2,6H,3-5H2;1-5H;1-5H2;1-2H,3-5H2;1-5H2;5H,1-3H2,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;5H,1-4H2;1-5H;2*1-4H;1-4H2;2*1-3H,(H,4,5);3H,1-2,4H2;4*1-3H;3H,1-2,4H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;1H,(H,2,3,4,5)
InChIKeyATMUIQAXJVQVON-UHFFFAOYSA-N
MW5641.63 g/mol
LogP56.88
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 157225648) has the molecular formula C308H402N64O22S9 and a molecular weight of 5641.63 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
PubChem CID157225648
Molecular FormulaC308H402N64O22S9
Molecular Weight5641.63 g/mol
Exact Mass5636.98
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
SMILESC1=CCNCC1.C1=CCOCC1.C1=CNCCC1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1CC1.C1CC2CCC1O2.C1CC2CNCC2C1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCCN1.C1CNCCOC1.C1COCCN1.C1OC2CNC1C2.NC1CC1.NC1COC1.O=C1C=CC=CC1.O=C1CNCCN1.O=S1(=O)CCCCC1.O=S1(=O)CCNCC1.OC1CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CNCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/C10H8.C9H11NO.C9H11N.2C9H7N.C9H10.C9H8.2C8H6N2.2C8H7N.C8H6O.C8H6S.2C7H5NO.C7H5NS.C7H13N.C6H13N.C6H10O.C6H6O.C6H12.C6H6.C5H9NO.2C5H11NO.C5H11N.2C5H9N.C5H5N.C5H10O2S.C5H8O.C5H10.C4H8N2O.C4H10N2.3C4H4N2.C4H9NO2S.C4H9NO.C4H9N.C4H5N.C4H4O.C4H4S.C4H8.2C3H4N2.C3H7NO.2C3H3NO.2C3H3NS.C3H7N.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.CH2N4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-8(3-1)7-10-5-6-11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-6-4-8-5-7(6)3-1;1-2-4-6-7-5-3-1;1-2-6-4-3-5(1)7-6;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;1-4-3-7-5(1)2-6-4;7-5-1-3-6-4-2-5;1-2-6-3-5-7-4-1;4*1-2-4-6-5-3-1;6-8(7)4-2-1-3-5-8;1-2-4-6-5-3-1;1-2-4-5-3-1;7-4-3-5-1-2-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;4-3-1-5-2-3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;4-3-1-2-3;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-8H;1-4,10H,5-7H2;1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-6H;1-5H,6H2;1-4,6H,5H2;2*1-6H;3*1-5H;6-8H,1-5H2;7H,1-6H2;5-6H,1-4H2;1-4H,5H2;1-6H2;1-6H;4-6H,1-3H2;5-7H,1-4H2;6H,1-5H2;6H,1-5H2;2,4,6H,1,3,5H2;1-2,6H,3-5H2;1-5H;1-5H2;1-2H,3-5H2;1-5H2;5H,1-3H2,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;5H,1-4H2;1-5H;2*1-4H;1-4H2;2*1-3H,(H,4,5);3H,1-2,4H2;4*1-3H;3H,1-2,4H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;1H,(H,2,3,4,5)
InChIKeyATMUIQAXJVQVON-UHFFFAOYSA-N
XLogP56.88
TPSA1145.32 Ų
H-Bond Donors26
H-Bond Acceptors86
Rotatable Bonds
Heavy Atoms403
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005641.63
LogP ≤ 556.88
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1086

Analyze 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole with MolForge

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What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 157225648) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is C1=CCNCC1.C1=CCOCC1.C1=CNCCC1.C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.C1CC1.C1CC2CCC1O2.C1CC2CNCC2C1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNC1.C1CCNCC1.C1CNCCN1.C1CNCCOC1.C1COCCN1.C1OC2CNC1C2.NC1CC1.NC1COC1.O=C1C=CC=CC1.O=C1CNCCN1.O=S1(=O)CCCCC1.O=S1(=O)CCNCC1.OC1CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CNCCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
The InChIKey is ATMUIQAXJVQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H11NO.C9H11N.2C9H7N.C9H10.C9H8.2C8H6N2.2C8H7N.C8H6O.C8H6S.2C7H5NO.C7H5NS.C7H13N.C6H13N.C6H10O.C6H6O.C6H12.C6H6.C5H9NO.2C5H11NO.C5H11N.2C5H9N.C5H5N.C5H10O2S.C5H8O.C5H10.C4H8N2O.C4H10N2.3C4H4N2.C4H9NO2S.C4H9NO.C4H9N.C4H5N.C4H4O.C4H4S.C4H8.2C3H4N2.C3H7NO.2C3H3NO.2C3H3NS.C3H7N.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.CH2N4/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-8(3-1)7-10-5-6-11-9;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-6-4-8-5-7(6)3-1;1-2-4-6-7-5-3-1;1-2-6-4-3-5(1)7-6;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;1-4-3-7-5(1)2-6-4;7-5-1-3-6-4-2-5;1-2-6-3-5-7-4-1;4*1-2-4-6-5-3-1;6-8(7)4-2-1-3-5-8;1-2-4-6-5-3-1;1-2-4-5-3-1;7-4-3-5-1-2-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;4-3-1-5-2-3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;4-3-1-2-3;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-8H;1-4,10H,5-7H2;1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4-5H,3,6-7H2;1-6H,7H2;2*1-6H;1-5H,6H2;1-4,6H,5H2;2*1-6H;3*1-5H;6-8H,1-5H2;7H,1-6H2;5-6H,1-4H2;1-4H,5H2;1-6H2;1-6H;4-6H,1-3H2;5-7H,1-4H2;6H,1-5H2;6H,1-5H2;2,4,6H,1,3,5H2;1-2,6H,3-5H2;1-5H;1-5H2;1-2H,3-5H2;1-5H2;5H,1-3H2,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;5H,1-4H2;1-5H;2*1-4H;1-4H2;2*1-3H,(H,4,5);3H,1-2,4H2;4*1-3H;3H,1-2,4H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;1H,(H,2,3,4,5).
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 5641.63 g/mol, XLogP of 56.88, 0 rotatable bonds, 26 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropanamine;cyclopropane;2,3-dihydro-1H-indene;3,6-dihydro-2H-pyran;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;morpholine;naphthalene;2-oxa-5-azabicyclo[2.2.1]heptane;7-oxabicyclo[2.2.1]heptane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,4-oxazepane;1,2-oxazole;1,3-oxazole;oxetan-3-amine;piperazine;piperazin-2-one;piperidine;piperidin-4-ol;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinazoline;quinoline;quinoxaline;2,3,4,5-tetrahydro-1,4-benzoxazepine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;1,2,3,4-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;thiane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 157225648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).