(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C26H36ClNO2 — CID 57248405

About (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57248405) has the molecular formula C26H36ClNO2 and a molecular weight of 430.03 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 57248405
• Molecular Formula: C26H36ClNO2
• Molecular Weight: 430.03 g/mol
• Exact Mass: 429.24
• IUPAC Name: (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(Oc4ccc(Cl)cc4)CC[C@H]3[C@H]12
• InChI: InChI=1S/C26H36ClNO2/c1-16-15-21-25(2,14-12-23(29)28(21)4)20-11-13-26(3)19(24(16)20)9-10-22(26)30-18-7-5-17(27)6-8-18/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19-,20+,21?,22?,24-,25+,26-/m0/s1
• InChIKey: CZBBNYBGSLVWJE-FSXZEPKUSA-N
• XLogP: 6.20
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.03
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57248405) is (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(Oc4ccc(Cl)cc4)CC[C@H]3[C@H]12.

What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is CZBBNYBGSLVWJE-FSXZEPKUSA-N. The full InChI is InChI=1S/C26H36ClNO2/c1-16-15-21-25(2,14-12-23(29)28(21)4)20-11-13-26(3)19(24(16)20)9-10-22(26)30-18-7-5-17(27)6-8-18/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19-,20+,21?,22?,24-,25+,26-/m0/s1.

What are the key properties of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 430.03 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57248405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).