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

C85H89N15O6 — CID 158870554

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

5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (PubChem CID 158870554) has the molecular formula C85H89N15O6 and a molecular weight of 1416.75 g/mol. Its IUPAC name is 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

Molecular Properties

• Compound Name: 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
• PubChem CID: 158870554
• Molecular Formula: C85H89N15O6
• Molecular Weight: 1416.75 g/mol
• Exact Mass: 1415.71
• IUPAC Name: 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
• SMILES: Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CC[C@@H](N)C5)ccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN(C)C)c4cc(N5CCCCC5)ccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CCN(C)CC4)c4ccccc4c3c12
• InChI: InChI=1S/C31H35N5O2.C29H31N5O2.C25H23N5O2/c1-20-19-32-30-26(20)27-24-13-10-22(35-15-5-4-6-16-35)18-25(24)36(17-7-14-34(2)3)31(38)28(27)29(33-30)21-8-11-23(37)12-9-21;1-19-18-30-28-24(19)25-22-6-3-4-7-23(22)34(13-5-12-33-16-14-32(2)15-17-33)29(36)26(25)27(31-28)20-8-10-21(35)11-9-20;1-13-11-27-24-20(13)21-18-7-4-16(30-9-8-15(26)12-30)10-19(18)28-25(32)22(21)23(29-24)14-2-5-17(31)6-3-14/h8-13,18-19,37H,4-7,14-17H2,1-3H3,(H,32,33);3-4,6-11,18,35H,5,12-17H2,1-2H3,(H,30,31);2-7,10-11,15,31H,8-9,12,26H2,1H3,(H,27,29)(H,28,32)/t;;15-/m..1/s1
• InChIKey: JBUAXEDWSDILJD-INZYAJRGSA-N
• XLogP: 13.78
• TPSA: 265.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1416.75
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 158870554) is 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

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

The canonical SMILES for 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CC[C@@H](N)C5)ccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN(C)C)c4cc(N5CCCCC5)ccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CCN(C)CC4)c4ccccc4c3c12.

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

The InChIKey is JBUAXEDWSDILJD-INZYAJRGSA-N. The full InChI is InChI=1S/C31H35N5O2.C29H31N5O2.C25H23N5O2/c1-20-19-32-30-26(20)27-24-13-10-22(35-15-5-4-6-16-35)18-25(24)36(17-7-14-34(2)3)31(38)28(27)29(33-30)21-8-11-23(37)12-9-21;1-19-18-30-28-24(19)25-22-6-3-4-7-23(22)34(13-5-12-33-16-14-32(2)15-17-33)29(36)26(25)27(31-28)20-8-10-21(35)11-9-20;1-13-11-27-24-20(13)21-18-7-4-16(30-9-8-15(26)12-30)10-19(18)28-25(32)22(21)23(29-24)14-2-5-17(31)6-3-14/h8-13,18-19,37H,4-7,14-17H2,1-3H3,(H,32,33);3-4,6-11,18,35H,5,12-17H2,1-2H3,(H,30,31);2-7,10-11,15,31H,8-9,12,26H2,1H3,(H,27,29)(H,28,32)/t;;15-/m..1/s1.

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

5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one has a molecular weight of 1416.75 g/mol, XLogP of 13.78, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-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-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one;11-(4-hydroxyphenyl)-16-methyl-8-[3-(4-methylpiperazin-1-yl)propyl]-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is sourced from PubChem (CID 158870554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).