4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine

C109H108N30O7 — CID 165079520

IUPAC4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine
SMILESC=C1CCc2c(c3c(N)ncnc3n2C(C)C)-c2cc3ccccc3n21.C=C1NCc2c(c3c(N)ncnc3n2C(C)C)-c2cc3ccccc3n21.CC(C)n1c2c(c3c(N)ncnc31)-c1cc3ccc(C(=O)NC4CC4)cc3n1C(=O)CC2.CC(C)n1c2c(c3c(N)ncnc31)-c1cc3ccc(C(=O)NC4CC4)cc3n1C(=O)NC2.COC(=O)c1ccc2cc3n(c2c1)C(=O)NCc1c-3c2c(N)ncnc2n1C(C)C
InChIInChI=1S/C24H24N6O2.C23H23N7O2.C21H20N6O3.C21H21N5.C20H20N6/c1-12(2)29-16-7-8-19(31)30-17-10-14(24(32)28-15-5-6-15)4-3-13(17)9-18(30)20(16)21-22(25)26-11-27-23(21)29;1-11(2)29-17-9-25-23(32)30-15-8-13(22(31)28-14-5-6-14)4-3-12(15)7-16(30)18(17)19-20(24)26-10-27-21(19)29;1-10(2)26-15-8-23-21(29)27-13-7-12(20(28)30-3)5-4-11(13)6-14(27)16(15)17-18(22)24-9-25-19(17)26;1-12(2)25-16-9-8-13(3)26-15-7-5-4-6-14(15)10-17(26)18(16)19-20(22)23-11-24-21(19)25;1-11(2)25-16-9-22-12(3)26-14-7-5-4-6-13(14)8-15(26)17(16)18-19(21)23-10-24-20(18)25/h3-4,9-12,15H,5-8H2,1-2H3,(H,28,32)(H2,25,26,27);3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,25,32)(H,28,31)(H2,24,26,27);4-7,9-10H,8H2,1-3H3,(H,23,29)(H2,22,24,25);4-7,10-12H,3,8-9H2,1-2H3,(H2,22,23,24);4-8,10-11,22H,3,9H2,1-2H3,(H2,21,23,24)
InChIKeyUWRNODHQTNDLRZ-UHFFFAOYSA-N
MW1950.27 g/mol
LogP18.33
Rot. Bonds10

About 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine

4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine (PubChem CID 165079520) has the molecular formula C109H108N30O7 and a molecular weight of 1950.27 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine.

Molecular Properties

Compound Name4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine
PubChem CID165079520
Molecular FormulaC109H108N30O7
Molecular Weight1950.27 g/mol
Exact Mass1948.90
IUPAC Name4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine
SMILESC=C1CCc2c(c3c(N)ncnc3n2C(C)C)-c2cc3ccccc3n21.C=C1NCc2c(c3c(N)ncnc3n2C(C)C)-c2cc3ccccc3n21.CC(C)n1c2c(c3c(N)ncnc31)-c1cc3ccc(C(=O)NC4CC4)cc3n1C(=O)CC2.CC(C)n1c2c(c3c(N)ncnc31)-c1cc3ccc(C(=O)NC4CC4)cc3n1C(=O)NC2.COC(=O)c1ccc2cc3n(c2c1)C(=O)NCc1c-3c2c(N)ncnc2n1C(C)C
InChIInChI=1S/C24H24N6O2.C23H23N7O2.C21H20N6O3.C21H21N5.C20H20N6/c1-12(2)29-16-7-8-19(31)30-17-10-14(24(32)28-15-5-6-15)4-3-13(17)9-18(30)20(16)21-22(25)26-11-27-23(21)29;1-11(2)29-17-9-25-23(32)30-15-8-13(22(31)28-14-5-6-14)4-3-12(15)7-16(30)18(17)19-20(24)26-10-27-21(19)29;1-10(2)26-15-8-23-21(29)27-13-7-12(20(28)30-3)5-4-11(13)6-14(27)16(15)17-18(22)24-9-25-19(17)26;1-12(2)25-16-9-8-13(3)26-15-7-5-4-6-14(15)10-17(26)18(16)19-20(22)23-11-24-21(19)25;1-11(2)25-16-9-22-12(3)26-14-7-5-4-6-13(14)8-15(26)17(16)18-19(21)23-10-24-20(18)25/h3-4,9-12,15H,5-8H2,1-2H3,(H,28,32)(H2,25,26,27);3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,25,32)(H,28,31)(H2,24,26,27);4-7,9-10H,8H2,1-3H3,(H,23,29)(H2,22,24,25);4-7,10-12H,3,8-9H2,1-2H3,(H2,22,23,24);4-8,10-11,22H,3,9H2,1-2H3,(H2,21,23,24)
InChIKeyUWRNODHQTNDLRZ-UHFFFAOYSA-N
XLogP18.33
TPSA480.10 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds10
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001950.27
LogP ≤ 518.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine with MolForge

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Related Compounds

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CID 90863620
methanamine;methyl 4-(4-piperidin-1-ylpiperidin-1-yl)-9H-pyrimido[4,5-b]indole-7-carboxylate;7-(2-methylpropanimidoyl)-N-(3-piperidin-1-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 145614564
Methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate
CID 146526787
ethyl 4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)piperidine-1-carboxylate;bis(9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene);9-(4-methylphenyl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaene;9-(1-methylpiperidin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;N-methyl-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)benzamide
CID 157205030
4-[(4-Amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]benzoic acid;methyl 1-(2-acetyloxypropyl)-4-amino-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(2-nonanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 157329534
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbaldehyde;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1H-indol-3-yl)methanone;benzyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;1-(1H-indol-2-yl)-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine
CID 157986425
Methyl 4-amino-1-(4-aminobutyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(3-aminopropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(6-methoxy-6-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-methoxy-5-oxopentyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 158017819
2-[1-(Cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;dibenzyl 3-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate;dibenzyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 158586435
6-(4-amino-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl)-3,3-dimethyl-1-(3-piperidin-1-ylcyclobutyl)indol-2-one;2-[[6-[3,3-dimethyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)indol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N,5-dimethylpyridine-4-carboxamide;2-[[6-[3,3-dimethyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)indol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-5-methylpyridine-4-carboxylic acid;methyl 2-amino-5-methylpyridine-4-carboxylate;methyl 2-[[6-[3,3-dimethyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)indol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-5-methylpyridine-4-carboxylate
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N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid
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CID 159319857

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine?
The IUPAC name of 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine (CID 165079520) is 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine.
What is the SMILES notation for 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine?
The canonical SMILES for 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine is C=C1CCc2c(c3c(N)ncnc3n2C(C)C)-c2cc3ccccc3n21.C=C1NCc2c(c3c(N)ncnc3n2C(C)C)-c2cc3ccccc3n21.CC(C)n1c2c(c3c(N)ncnc31)-c1cc3ccc(C(=O)NC4CC4)cc3n1C(=O)CC2.CC(C)n1c2c(c3c(N)ncnc31)-c1cc3ccc(C(=O)NC4CC4)cc3n1C(=O)NC2.COC(=O)c1ccc2cc3n(c2c1)C(=O)NCc1c-3c2c(N)ncnc2n1C(C)C.
What is the InChIKey of 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine?
The InChIKey is UWRNODHQTNDLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C23H23N7O2.C21H20N6O3.C21H21N5.C20H20N6/c1-12(2)29-16-7-8-19(31)30-17-10-14(24(32)28-15-5-6-15)4-3-13(17)9-18(30)20(16)21-22(25)26-11-27-23(21)29;1-11(2)29-17-9-25-23(32)30-15-8-13(22(31)28-14-5-6-14)4-3-12(15)7-16(30)18(17)19-20(24)26-10-27-21(19)29;1-10(2)26-15-8-23-21(29)27-13-7-12(20(28)30-3)5-4-11(13)6-14(27)16(15)17-18(22)24-9-25-19(17)26;1-12(2)25-16-9-8-13(3)26-15-7-5-4-6-14(15)10-17(26)18(16)19-20(22)23-11-24-21(19)25;1-11(2)25-16-9-22-12(3)26-14-7-5-4-6-13(14)8-15(26)17(16)18-19(21)23-10-24-20(18)25/h3-4,9-12,15H,5-8H2,1-2H3,(H,28,32)(H2,25,26,27);3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,25,32)(H,28,31)(H2,24,26,27);4-7,9-10H,8H2,1-3H3,(H,23,29)(H2,22,24,25);4-7,10-12H,3,8-9H2,1-2H3,(H2,22,23,24);4-8,10-11,22H,3,9H2,1-2H3,(H2,21,23,24).
What are the key properties of 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine?
4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine has a molecular weight of 1950.27 g/mol, XLogP of 18.33, 10 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;4-amino-N-cyclopropyl-13-oxo-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxamide;methyl 4-amino-13-oxo-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15(20),16,18-octaene-17-carboxylate;13-methylidene-9-propan-2-yl-5,7,9,12,14-pentazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine;13-methylidene-9-propan-2-yl-5,7,9,14-tetrazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,15,17,19-octaen-4-amine is sourced from PubChem (CID 165079520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).