3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C52H65N3O6 — CID 163159588

About 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163159588) has the molecular formula C52H65N3O6 and a molecular weight of 828.11 g/mol. Its IUPAC name is 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163159588
• Molecular Formula: C52H65N3O6
• Molecular Weight: 828.11 g/mol
• Exact Mass: 827.49
• IUPAC Name: 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCC(O)CC(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC(C(O)CCCC1(C3CNC4CC(=O)CCC4C3)CCCC1)C(=O)CC2
• InChI: InChI=1S/C52H65N3O6/c1-61-50-27-37-15-19-48(59)43(47(58)9-6-23-52(21-4-5-22-52)40-26-39-13-17-42(57)30-46(39)55-32-40)18-14-34(45(37)31-49(50)60)12-16-41(56)29-44(38-20-24-54-51(53)28-38)36-11-10-33-7-2-3-8-35(33)25-36/h2-3,7-8,10-11,20,25,27-28,31,34,39-41,43-44,46-47,54-56,58,60H,4-6,9,12-13,15-17,19,21-24,26,29-30,32,53H2,1H3
• InChIKey: QMNSMXCNOKCBKK-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.11
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163159588) is 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCC(O)CC(C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#CC(C(O)CCCC1(C3CNC4CC(=O)CCC4C3)CCCC1)C(=O)CC2.

What is the InChIKey of 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is QMNSMXCNOKCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N3O6/c1-61-50-27-37-15-19-48(59)43(47(58)9-6-23-52(21-4-5-22-52)40-26-39-13-17-42(57)30-46(39)55-32-40)18-14-34(45(37)31-49(50)60)12-16-41(56)29-44(38-20-24-54-51(53)28-38)36-11-10-33-7-2-3-8-35(33)25-36/h2-3,7-8,10-11,20,25,27-28,31,34,39-41,43-44,46-47,54-56,58,60H,4-6,9,12-13,15-17,19,21-24,26,29-30,32,53H2,1H3.

What are the key properties of 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 828.11 g/mol, XLogP of 7.86, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[11-[5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-4-hydroxybutyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).