2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide

C232H490F3N35O21S4 — CID 160825660

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=CCNC1.C1=CNCCC1.C1=CNCCN1.C1=CSC=CN1.C1=NCCN1.C1=NCCO1.C1CC1.C1CC2CC1CN2.C1CC2CCC(C1)C2.C1CC2CCC1O2.C1CC2COCC1C2.C1CCC2(CC1)CCCC2.C1CCN2CCCCC2C1.C1CCNCC1.C1CCOC1.C1CN2CCC1NC2.C1CNCCN1.C1CNNC1.C1COC1.C1COCCN1.C1CSCN1.C=S1(=O)CCCCCN1.CC1(F)CCNCC1.CC1CCCC(C)N1.CC1CCNCC1.CC1CNCC(C)C1.CC1CNCCN1.CCC1CNCCN1.FC1(F)CNC1.O=C(C1CCNCC1)N1CCCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCN1.O=C1CCCN1.O=C1CCCO1.O=CN1CCN(C=O)CC1.O=S1(=O)CCCC1.c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H20N2O.C10H18.C9H17N.C8H8O2.C8H14.2C7H15N.C7H12O.C6H12FN.C6H10N2O2.C6H12N2.C6H14N2.C6H13NOS.C6H11N.C6H13N.C6H10O.C5H12N2.C5H9NO.C5H11N.C5H9N.3C5H8O.C4H10N2.C4H8N2.C4H9NO.C4H7NO.C4H5NS.C4H7N.C4H8O2S.C4H6O2.C4H8O.C3H5F2N.C3H6N2.C3H8N2.C3H5NO.C3H7NS.C3H6O.C3H6.25CH4/c14-11(10-4-6-12-7-5-10)13-8-2-1-3-9-13;1-2-6-10(7-3-1)8-4-5-9-10;1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-7-4-5-8(3-1)6-7;1-6-3-7(2)5-8-4-6;1-6-4-3-5-7(2)8-6;1-2-7-3-6(1)4-8-5-7;1-6(7)2-4-8-5-3-6;9-5-7-1-2-8(6-10)4-3-7;1-3-8-4-2-6(1)7-5-8;1-2-6-5-7-3-4-8-6;1-9(8)6-4-2-3-5-7-9;1-2-6-3-5(1)4-7-6;1-6-2-4-7-5-3-6;1-2-6-4-3-5(1)7-6;1-5-4-6-2-3-7-5;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;2*1-2-6-4-3-5-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-3-6-4-2-5-1;1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;4-3(5)1-6-2-3;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-3-1;1-2-3-1;;;;;;;;;;;;;;;;;;;;;;;;;/h10,12H,1-9H2;1-9H2;9H,1-8H2;1-4H,5-6H2;7-8H,1-6H2;2*6-8H,3-5H2,1-2H3;6-7H,1-5H2;8H,2-5H2,1H3;5-6H,1-4H2;6-7H,1-5H2;6-8H,2-5H2,1H3;1-6H2,(H,7,8);5-7H,1-4H2;6-7H,2-5H2,1H3;5-6H,1-4H2;5-7H,2-4H2,1H3;1-4H2,(H,6,7);6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;5-6H,1-4H2;1-2,5-6H,3-4H2;5H,1-4H2;1-3H2,(H,5,6);1-5H;1-2,5H,3-4H2;1-4H2;1-3H2;1-4H2;6H,1-2H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-3H2;1-3H2;25*1H4
InChIKeySGCWTCLNBRBPOG-UHFFFAOYSA-N
MW4291.96 g/mol
LogP41.34
Rot. Bonds4

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide (PubChem CID 160825660) has the molecular formula C232H490F3N35O21S4 and a molecular weight of 4291.96 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
PubChem CID160825660
Molecular FormulaC232H490F3N35O21S4
Molecular Weight4291.96 g/mol
Exact Mass4288.72
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=CCNC1.C1=CNCCC1.C1=CNCCN1.C1=CSC=CN1.C1=NCCN1.C1=NCCO1.C1CC1.C1CC2CC1CN2.C1CC2CCC(C1)C2.C1CC2CCC1O2.C1CC2COCC1C2.C1CCC2(CC1)CCCC2.C1CCN2CCCCC2C1.C1CCNCC1.C1CCOC1.C1CN2CCC1NC2.C1CNCCN1.C1CNNC1.C1COC1.C1COCCN1.C1CSCN1.C=S1(=O)CCCCCN1.CC1(F)CCNCC1.CC1CCCC(C)N1.CC1CCNCC1.CC1CNCC(C)C1.CC1CNCCN1.CCC1CNCCN1.FC1(F)CNC1.O=C(C1CCNCC1)N1CCCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCN1.O=C1CCCN1.O=C1CCCO1.O=CN1CCN(C=O)CC1.O=S1(=O)CCCC1.c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H20N2O.C10H18.C9H17N.C8H8O2.C8H14.2C7H15N.C7H12O.C6H12FN.C6H10N2O2.C6H12N2.C6H14N2.C6H13NOS.C6H11N.C6H13N.C6H10O.C5H12N2.C5H9NO.C5H11N.C5H9N.3C5H8O.C4H10N2.C4H8N2.C4H9NO.C4H7NO.C4H5NS.C4H7N.C4H8O2S.C4H6O2.C4H8O.C3H5F2N.C3H6N2.C3H8N2.C3H5NO.C3H7NS.C3H6O.C3H6.25CH4/c14-11(10-4-6-12-7-5-10)13-8-2-1-3-9-13;1-2-6-10(7-3-1)8-4-5-9-10;1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-7-4-5-8(3-1)6-7;1-6-3-7(2)5-8-4-6;1-6-4-3-5-7(2)8-6;1-2-7-3-6(1)4-8-5-7;1-6(7)2-4-8-5-3-6;9-5-7-1-2-8(6-10)4-3-7;1-3-8-4-2-6(1)7-5-8;1-2-6-5-7-3-4-8-6;1-9(8)6-4-2-3-5-7-9;1-2-6-3-5(1)4-7-6;1-6-2-4-7-5-3-6;1-2-6-4-3-5(1)7-6;1-5-4-6-2-3-7-5;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;2*1-2-6-4-3-5-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-3-6-4-2-5-1;1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;4-3(5)1-6-2-3;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-3-1;1-2-3-1;;;;;;;;;;;;;;;;;;;;;;;;;/h10,12H,1-9H2;1-9H2;9H,1-8H2;1-4H,5-6H2;7-8H,1-6H2;2*6-8H,3-5H2,1-2H3;6-7H,1-5H2;8H,2-5H2,1H3;5-6H,1-4H2;6-7H,1-5H2;6-8H,2-5H2,1H3;1-6H2,(H,7,8);5-7H,1-4H2;6-7H,2-5H2,1H3;5-6H,1-4H2;5-7H,2-4H2,1H3;1-4H2,(H,6,7);6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;5-6H,1-4H2;1-2,5-6H,3-4H2;5H,1-4H2;1-3H2,(H,5,6);1-5H;1-2,5H,3-4H2;1-4H2;1-3H2;1-4H2;6H,1-2H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-3H2;1-3H2;25*1H4
InChIKeySGCWTCLNBRBPOG-UHFFFAOYSA-N
XLogP41.34
TPSA665.67 Ų
H-Bond Donors28
H-Bond Acceptors52
Rotatable Bonds4
Heavy Atoms295
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004291.96
LogP ≤ 541.34
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide (CID 160825660) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=CCNC1.C1=CNCCC1.C1=CNCCN1.C1=CSC=CN1.C1=NCCN1.C1=NCCO1.C1CC1.C1CC2CC1CN2.C1CC2CCC(C1)C2.C1CC2CCC1O2.C1CC2COCC1C2.C1CCC2(CC1)CCCC2.C1CCN2CCCCC2C1.C1CCNCC1.C1CCOC1.C1CN2CCC1NC2.C1CNCCN1.C1CNNC1.C1COC1.C1COCCN1.C1CSCN1.C=S1(=O)CCCCCN1.CC1(F)CCNCC1.CC1CCCC(C)N1.CC1CCNCC1.CC1CNCC(C)C1.CC1CNCCN1.CCC1CNCCN1.FC1(F)CNC1.O=C(C1CCNCC1)N1CCCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCN1.O=C1CCCN1.O=C1CCCO1.O=CN1CCN(C=O)CC1.O=S1(=O)CCCC1.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?
The InChIKey is SGCWTCLNBRBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O.C10H18.C9H17N.C8H8O2.C8H14.2C7H15N.C7H12O.C6H12FN.C6H10N2O2.C6H12N2.C6H14N2.C6H13NOS.C6H11N.C6H13N.C6H10O.C5H12N2.C5H9NO.C5H11N.C5H9N.3C5H8O.C4H10N2.C4H8N2.C4H9NO.C4H7NO.C4H5NS.C4H7N.C4H8O2S.C4H6O2.C4H8O.C3H5F2N.C3H6N2.C3H8N2.C3H5NO.C3H7NS.C3H6O.C3H6.25CH4/c14-11(10-4-6-12-7-5-10)13-8-2-1-3-9-13;1-2-6-10(7-3-1)8-4-5-9-10;1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-7-4-5-8(3-1)6-7;1-6-3-7(2)5-8-4-6;1-6-4-3-5-7(2)8-6;1-2-7-3-6(1)4-8-5-7;1-6(7)2-4-8-5-3-6;9-5-7-1-2-8(6-10)4-3-7;1-3-8-4-2-6(1)7-5-8;1-2-6-5-7-3-4-8-6;1-9(8)6-4-2-3-5-7-9;1-2-6-3-5(1)4-7-6;1-6-2-4-7-5-3-6;1-2-6-4-3-5(1)7-6;1-5-4-6-2-3-7-5;7-5-3-1-2-4-6-5;2*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;2*1-2-6-4-3-5-1;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-3-6-4-2-5-1;1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;4-3(5)1-6-2-3;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-3-1;1-2-3-1;;;;;;;;;;;;;;;;;;;;;;;;;/h10,12H,1-9H2;1-9H2;9H,1-8H2;1-4H,5-6H2;7-8H,1-6H2;2*6-8H,3-5H2,1-2H3;6-7H,1-5H2;8H,2-5H2,1H3;5-6H,1-4H2;6-7H,1-5H2;6-8H,2-5H2,1H3;1-6H2,(H,7,8);5-7H,1-4H2;6-7H,2-5H2,1H3;5-6H,1-4H2;5-7H,2-4H2,1H3;1-4H2,(H,6,7);6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;5-6H,1-4H2;1-2,5-6H,3-4H2;5H,1-4H2;1-3H2,(H,5,6);1-5H;1-2,5H,3-4H2;1-4H2;1-3H2;1-4H2;6H,1-2H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-3H2;1-3H2;25*1H4.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide has a molecular weight of 4291.96 g/mol, XLogP of 41.34, 4 rotatable bonds, 28 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.1]heptane;bicyclo[3.2.1]octane;tris(cyclopentanone);cyclopropane;1,3-diazabicyclo[2.2.2]octane;3,3-difluoroazetidine;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;2,6-dimethylpiperidine;3,5-dimethylpiperidine;2-ethylpiperazine;4-fluoro-4-methylpiperidine;methane;1-methylidenethiazepane 1-oxide;2-methylpiperazine;4-methylpiperidine;morpholine;7-oxabicyclo[2.2.1]heptane;3-oxabicyclo[3.2.1]octane;oxetane;oxolane;oxolan-2-one;piperazine;piperazine-1,4-dicarbaldehyde;piperidine;piperidin-2-one;piperidin-1-yl(piperidin-4-yl)methanone;pyrazolidine;pyrrolidin-2-one;spiro[4.5]decane;1,2,3,4-tetrahydropyrazine;1,2,3,4-tetrahydropyridine;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide is sourced from PubChem (CID 160825660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).