3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C50H59N3O6 — CID 163068973

About 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163068973) has the molecular formula C50H59N3O6 and a molecular weight of 798.04 g/mol. Its IUPAC name is 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163068973
• Molecular Formula: C50H59N3O6
• Molecular Weight: 798.04 g/mol
• Exact Mass: 797.44
• IUPAC Name: 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)C(CCC(O)CC(c1ccnc(N)c1)c1ccc3ccccc3c1)C#CC1(CCC(CCC3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2
• InChI: InChI=1S/C50H59N3O6/c1-59-46-25-37-12-15-47(57)50(19-16-31(23-48(50)58)6-7-32-22-39-11-14-41(55)28-44(39)53-30-32)20-17-34(43(37)29-45(46)56)10-13-40(54)27-42(38-18-21-52-49(51)26-38)36-9-8-33-4-2-3-5-35(33)24-36/h2-5,8-9,18,21,24-26,29,31-32,34,39-40,42,44,48,53-54,56,58H,6-7,10-16,19,22-23,27-28,30H2,1H3,(H2,51,52)
• InChIKey: DLJZSKJISFQPSU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 155.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.04
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
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-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163068973) is 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCC(O)CC(c1ccnc(N)c1)c1ccc3ccccc3c1)C#CC1(CCC(CCC3CNC4CC(=O)CCC4C3)CC1O)C(=O)CC2.

What is the InChIKey of 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is DLJZSKJISFQPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N3O6/c1-59-46-25-37-12-15-47(57)50(19-16-31(23-48(50)58)6-7-32-22-39-11-14-41(55)28-44(39)53-30-32)20-17-34(43(37)29-45(46)56)10-13-40(54)27-42(38-18-21-52-49(51)26-38)36-9-8-33-4-2-3-5-35(33)24-36/h2-5,8-9,18,21,24-26,29,31-32,34,39-40,42,44,48,53-54,56,58H,6-7,10-16,19,22-23,27-28,30H2,1H3,(H2,51,52).

What are the key properties of 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 798.04 g/mol, XLogP of 7.77, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[11-[5-(2-amino-4-pyridinyl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]ethyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163068973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).