(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C27H35NO3 — CID 70292075

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 70292075) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 70292075
• Molecular Formula: C27H35NO3
• Molecular Weight: 421.58 g/mol
• Exact Mass: 421.26
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• SMILES: CC(O)c1ccccc1C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H35NO3/c1-16(29)17-6-4-5-7-18(17)25(31)22-10-9-20-19-8-11-23-27(3,15-13-24(30)28-23)21(19)12-14-26(20,22)2/h4-7,13,15-16,19-23,29H,8-12,14H2,1-3H3,(H,28,30)/t16?,19-,20-,21-,22+,23+,26-,27+/m0/s1
• InChIKey: QKZAIMIAPWEGNO-TUIRNDBJSA-N
• XLogP: 4.84
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 70292075) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CC(O)c1ccccc1C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is QKZAIMIAPWEGNO-TUIRNDBJSA-N. The full InChI is InChI=1S/C27H35NO3/c1-16(29)17-6-4-5-7-18(17)25(31)22-10-9-20-19-8-11-23-27(3,15-13-24(30)28-23)21(19)12-14-26(20,22)2/h4-7,13,15-16,19-23,29H,8-12,14H2,1-3H3,(H,28,30)/t16?,19-,20-,21-,22+,23+,26-,27+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 421.58 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70292075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).