8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C113H111N19O9 — CID 157356510

About 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 157356510) has the molecular formula C113H111N19O9 and a molecular weight of 1879.25 g/mol. Its IUPAC name is 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

• Compound Name: 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
• PubChem CID: 157356510
• Molecular Formula: C113H111N19O9
• Molecular Weight: 1879.25 g/mol
• Exact Mass: 1877.88
• IUPAC Name: 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
• SMILES: Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(OCCCN5CCCCC5)ccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CC[C@@H](N)C4)c4ccccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCN4CCNCC4)c4ccccc4c3c12.O=c1[nH]c2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)cc1)nc1n[nH]c(C3=CC=CC3)c12
• InChI: InChI=1S/C29H25N5O2.C29H30N4O3.C28H29N5O2.C27H27N5O2/c35-20-11-8-18(9-12-20)26-25-23(24-27(17-6-2-3-7-17)32-33-28(24)31-26)21-13-10-19(16-22(21)30-29(25)36)34-14-4-1-5-15-34;1-18-17-30-28-24(18)25-22-11-10-21(36-15-5-14-33-12-3-2-4-13-33)16-23(22)31-29(35)26(25)27(32-28)19-6-8-20(34)9-7-19;1-17-15-30-27-23(17)24-21-5-2-3-6-22(21)33(13-4-12-32-14-11-19(29)16-32)28(35)25(24)26(31-27)18-7-9-20(34)10-8-18;1-17-16-29-26-22(17)23-20-4-2-3-5-21(20)32(15-14-31-12-10-28-11-13-31)27(34)24(23)25(30-26)18-6-8-19(33)9-7-18/h2-3,6,8-13,16,35H,1,4-5,7,14-15H2,(H,30,36)(H,31,32,33);6-11,16-17,34H,2-5,12-15H2,1H3,(H,30,32)(H,31,35);2-3,5-10,15,19,34H,4,11-14,16,29H2,1H3,(H,30,31);2-9,16,28,33H,10-15H2,1H3,(H,29,30)/t;;19-;/m..1./s1
• InChIKey: BIDLQXUNWVJFMG-URIYZQFDSA-N
• XLogP: 18.90
• TPSA: 378.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1879.25
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

The IUPAC name of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 157356510) is 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

What is the SMILES notation for 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

The canonical SMILES for 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(OCCCN5CCCCC5)ccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CC[C@@H](N)C4)c4ccccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCN4CCNCC4)c4ccccc4c3c12.O=c1[nH]c2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)cc1)nc1n[nH]c(C3=CC=CC3)c12.

What is the InChIKey of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

The InChIKey is BIDLQXUNWVJFMG-URIYZQFDSA-N. The full InChI is InChI=1S/C29H25N5O2.C29H30N4O3.C28H29N5O2.C27H27N5O2/c35-20-11-8-18(9-12-20)26-25-23(24-27(17-6-2-3-7-17)32-33-28(24)31-26)21-13-10-19(16-22(21)30-29(25)36)34-14-4-1-5-15-34;1-18-17-30-28-24(18)25-22-11-10-21(36-15-5-14-33-12-3-2-4-13-33)16-23(22)31-29(35)26(25)27(32-28)19-6-8-20(34)9-7-19;1-17-15-30-27-23(17)24-21-5-2-3-6-22(21)33(13-4-12-32-14-11-19(29)16-32)28(35)25(24)26(31-27)18-7-9-20(34)10-8-18;1-17-16-29-26-22(17)23-20-4-2-3-5-21(20)32(15-14-31-12-10-28-11-13-31)27(34)24(23)25(30-26)18-6-8-19(33)9-7-18/h2-3,6,8-13,16,35H,1,4-5,7,14-15H2,(H,30,36)(H,31,32,33);6-11,16-17,34H,2-5,12-15H2,1H3,(H,30,32)(H,31,35);2-3,5-10,15,19,34H,4,11-14,16,29H2,1H3,(H,30,31);2-9,16,28,33H,10-15H2,1H3,(H,29,30)/t;;19-;/m..1./s1.

What are the key properties of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 1879.25 g/mol, XLogP of 18.90, 18 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;16-cyclopenta-1,3-dien-1-yl-11-(4-hydroxyphenyl)-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-(2-piperazin-1-ylethyl)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-5-(3-piperidin-1-ylpropoxy)-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 157356510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).