(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one

C32H41N3O4 — CID 126489977

About (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one

(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one (PubChem CID 126489977) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
• PubChem CID: 126489977
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
• SMILES: Cc1ccc(O)cc1[C@]12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N3C4CC[C@H]3CC(O)C4)c(=O)[nH]c1C2
• InChI: InChI=1S/C32H41N3O4/c1-18-3-8-24(36)15-27(18)32-9-10-34(17-20-4-5-20)19(2)28(32)12-21-11-26(30(38)33-29(21)16-32)31(39)35-22-6-7-23(35)14-25(37)13-22/h3,8,11,15,19-20,22-23,25,28,36-37H,4-7,9-10,12-14,16-17H2,1-2H3,(H,33,38)/t19-,22+,23?,25?,28+,32-/m1/s1
• InChIKey: ZRKQVHHYNDHYKZ-OWHCFNHPSA-N
• XLogP: 3.67
• TPSA: 96.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one?

The IUPAC name of (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one (CID 126489977) is (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one.

What is the SMILES notation for (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one?

The canonical SMILES for (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one is Cc1ccc(O)cc1[C@]12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N3C4CC[C@H]3CC(O)C4)c(=O)[nH]c1C2.

What is the InChIKey of (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one?

The InChIKey is ZRKQVHHYNDHYKZ-OWHCFNHPSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-18-3-8-24(36)15-27(18)32-9-10-34(17-20-4-5-20)19(2)28(32)12-21-11-26(30(38)33-29(21)16-32)31(39)35-22-6-7-23(35)14-25(37)13-22/h3,8,11,15,19-20,22-23,25,28,36-37H,4-7,9-10,12-14,16-17H2,1-2H3,(H,33,38)/t19-,22+,23?,25?,28+,32-/m1/s1.

What are the key properties of (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one?

(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one has a molecular weight of 531.70 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one is sourced from PubChem (CID 126489977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).