3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid

C21H31NO3 — CID 67676487

About 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid

3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid (PubChem CID 67676487) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid
• PubChem CID: 67676487
• Molecular Formula: C21H31NO3
• Molecular Weight: 345.48 g/mol
• Exact Mass: 345.23
• IUPAC Name: 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2CCC(=O)O
• InChI: InChI=1S/C21H31NO3/c1-20-11-9-16-14(15(20)6-3-13(20)4-8-19(24)25)5-7-17-21(16,2)12-10-18(23)22-17/h10,12-17H,3-9,11H2,1-2H3,(H,22,23)(H,24,25)/t13-,14+,15+,16+,17?,20-,21-/m1/s1
• InChIKey: GYZTUAIZENJHOM-AHIURKTHSA-N
• XLogP: 3.76
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid?

The IUPAC name of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid (CID 67676487) is 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid?

The canonical SMILES for 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2CCC(=O)O.

What is the InChIKey of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid?

The InChIKey is GYZTUAIZENJHOM-AHIURKTHSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20-11-9-16-14(15(20)6-3-13(20)4-8-19(24)25)5-7-17-21(16,2)12-10-18(23)22-17/h10,12-17H,3-9,11H2,1-2H3,(H,22,23)(H,24,25)/t13-,14+,15+,16+,17?,20-,21-/m1/s1.

What are the key properties of 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid?

3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid has a molecular weight of 345.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 67676487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).