(4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one

C27H40N2O2 — CID 177381109

About (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one

(4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one (PubChem CID 177381109) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one.

Molecular Properties

• Compound Name: (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one
• PubChem CID: 177381109
• Molecular Formula: C27H40N2O2
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.31
• IUPAC Name: (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one
• SMILES: C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC(=O)N2C
• InChI: InChI=1S/C27H40N2O2/c1-19-6-4-15-29(19)16-5-17-31-21-8-10-22-20(18-21)7-9-24-23(22)13-14-27(2)25(24)11-12-26(30)28(27)3/h8,10,18-19,23-25H,4-7,9,11-17H2,1-3H3/t19-,23-,24-,25-,27+/m1/s1
• InChIKey: VKTXFLFYHWBKAU-SCOHQHNHSA-N
• XLogP: 5.01
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one?

The IUPAC name of (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one (CID 177381109) is (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one.

What is the SMILES notation for (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one?

The canonical SMILES for (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC(=O)N2C.

What is the InChIKey of (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one?

The InChIKey is VKTXFLFYHWBKAU-SCOHQHNHSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-19-6-4-15-29(19)16-5-17-31-21-8-10-22-20(18-21)7-9-24-23(22)13-14-27(2)25(24)11-12-26(30)28(27)3/h8,10,18-19,23-25H,4-7,9,11-17H2,1-3H3/t19-,23-,24-,25-,27+/m1/s1.

What are the key properties of (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one?

(4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one has a molecular weight of 424.63 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one is sourced from PubChem (CID 177381109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).