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

C33H37N3O3 — CID 163596932

About (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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 163596932) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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: 163596932
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)cc1C12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N3Cc4ccccc4C3)c(=O)[nH]c1C2
• InChI: InChI=1S/C33H37N3O3/c1-20-7-10-26(37)15-28(20)33-11-12-35(17-22-8-9-22)21(2)29(33)14-25-13-27(31(38)34-30(25)16-33)32(39)36-18-23-5-3-4-6-24(23)19-36/h3-7,10,13,15,21-22,29,37H,8-9,11-12,14,16-19H2,1-2H3,(H,34,38)/t21-,29+,33?/m1/s1
• InChIKey: GUGAQJWFHHPMSM-XWVZZMIQSA-N
• XLogP: 4.70
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one (CID 163596932) is (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)cc1C12CCN(CC3CC3)[C@H](C)[C@@H]1Cc1cc(C(=O)N3Cc4ccccc4C3)c(=O)[nH]c1C2.

What is the InChIKey of (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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 GUGAQJWFHHPMSM-XWVZZMIQSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-20-7-10-26(37)15-28(20)33-11-12-35(17-22-8-9-22)21(2)29(33)14-25-13-27(31(38)34-30(25)16-33)32(39)36-18-23-5-3-4-6-24(23)19-36/h3-7,10,13,15,21-22,29,37H,8-9,11-12,14,16-19H2,1-2H3,(H,34,38)/t21-,29+,33?/m1/s1.

What are the key properties of (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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 523.68 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-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 163596932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).