methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate

C30H48N2O4 — CID 67614115

About methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate

methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate (PubChem CID 67614115) has the molecular formula C30H48N2O4 and a molecular weight of 500.72 g/mol. Its IUPAC name is methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate.

Molecular Properties

• Compound Name: methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate
• PubChem CID: 67614115
• Molecular Formula: C30H48N2O4
• Molecular Weight: 500.72 g/mol
• Exact Mass: 500.36
• IUPAC Name: methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate
• SMILES: COC(=O)CCCCCCCC(=O)NCC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C30H48N2O4/c1-29-18-16-24-22(13-15-25-30(24,2)19-17-27(34)32(25)3)23(29)14-12-21(29)20-31-26(33)10-8-6-5-7-9-11-28(35)36-4/h17,19,21-25H,5-16,18,20H2,1-4H3,(H,31,33)/t21?,22-,23-,24+,25?,29+,30+/m0/s1
• InChIKey: FQWHPFSSGNUEMU-IOCVCPCQSA-N
• XLogP: 5.26
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate?

The IUPAC name of methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate (CID 67614115) is methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate.

What is the SMILES notation for methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate?

The canonical SMILES for methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate is COC(=O)CCCCCCCC(=O)NCC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate?

The InChIKey is FQWHPFSSGNUEMU-IOCVCPCQSA-N. The full InChI is InChI=1S/C30H48N2O4/c1-29-18-16-24-22(13-15-25-30(24,2)19-17-27(34)32(25)3)23(29)14-12-21(29)20-31-26(33)10-8-6-5-7-9-11-28(35)36-4/h17,19,21-25H,5-16,18,20H2,1-4H3,(H,31,33)/t21?,22-,23-,24+,25?,29+,30+/m0/s1.

What are the key properties of methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate?

methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate has a molecular weight of 500.72 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate is sourced from PubChem (CID 67614115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).