3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C51H67N3O6 — CID 162792469

About 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 162792469) has the molecular formula C51H67N3O6 and a molecular weight of 818.11 g/mol. Its IUPAC name is 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 162792469
• Molecular Formula: C51H67N3O6
• Molecular Weight: 818.11 g/mol
• Exact Mass: 817.50
• IUPAC Name: 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCC(O)C(CCC(C)C)C(C=Cc1ccccc1)c1ccnc(N)c1)C#CC(C(O)CCCCC1CNC3CC(=O)CCC3C1)C(=O)CC2
• InChI: InChI=1S/C51H67N3O6/c1-33(2)13-20-42(41(38-25-26-53-51(52)29-38)21-14-34-9-5-4-6-10-34)47(57)23-17-36-16-22-43(48(58)24-18-37-28-50(60-3)49(59)31-44(36)37)46(56)12-8-7-11-35-27-39-15-19-40(55)30-45(39)54-32-35/h4-6,9-10,14,21,25-26,28-29,31,33,35-36,39,41-43,45-47,54,56-57,59H,7-8,11-13,15,17-20,23-24,27,30,32H2,1-3H3,(H2,52,53)
• InChIKey: HAGWKNYJFMQJHB-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 155.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.11
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 162792469) is 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCC(O)C(CCC(C)C)C(C=Cc1ccccc1)c1ccnc(N)c1)C#CC(C(O)CCCCC1CNC3CC(=O)CCC3C1)C(=O)CC2.

What is the InChIKey of 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is HAGWKNYJFMQJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67N3O6/c1-33(2)13-20-42(41(38-25-26-53-51(52)29-38)21-14-34-9-5-4-6-10-34)47(57)23-17-36-16-22-43(48(58)24-18-37-28-50(60-3)49(59)31-44(36)37)46(56)12-8-7-11-35-27-39-15-19-40(55)30-45(39)54-32-35/h4-6,9-10,14,21,25-26,28-29,31,33,35-36,39,41-43,45-47,54,56-57,59H,7-8,11-13,15,17-20,23-24,27,30,32H2,1-3H3,(H2,52,53).

What are the key properties of 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 818.11 g/mol, XLogP of 8.56, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[11-[4-[1-(2-amino-4-pyridinyl)-3-phenylprop-2-enyl]-3-hydroxy-7-methyloctyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 162792469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).