[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate

C31H43NO4 — CID 169003097

About [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate

[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate (PubChem CID 169003097) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate.

Molecular Properties

• Compound Name: [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate
• PubChem CID: 169003097
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate
• SMILES: CC(C)c1ccc(COCC(=O)OC[C@H]2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@@]32C)cc1
• InChI: InChI=1S/C31H43NO4/c1-20(2)22-7-5-21(6-8-22)17-35-19-29(34)36-18-23-9-11-25-24-10-12-27-31(4,16-14-28(33)32-27)26(24)13-15-30(23,25)3/h5-8,14,16,20,23-27H,9-13,15,17-19H2,1-4H3,(H,32,33)/t23-,24?,25?,26?,27?,30-,31-/m1/s1
• InChIKey: ZOWUQWLOVDMPDS-WGGJYWJDSA-N
• XLogP: 5.78
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate?

The IUPAC name of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate (CID 169003097) is [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate.

What is the SMILES notation for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate?

The canonical SMILES for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate is CC(C)c1ccc(COCC(=O)OC[C@H]2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@@]32C)cc1.

What is the InChIKey of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate?

The InChIKey is ZOWUQWLOVDMPDS-WGGJYWJDSA-N. The full InChI is InChI=1S/C31H43NO4/c1-20(2)22-7-5-21(6-8-22)17-35-19-29(34)36-18-23-9-11-25-24-10-12-27-31(4,16-14-28(33)32-27)26(24)13-15-30(23,25)3/h5-8,14,16,20,23-27H,9-13,15,17-19H2,1-4H3,(H,32,33)/t23-,24?,25?,26?,27?,30-,31-/m1/s1.

What are the key properties of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate?

[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate has a molecular weight of 493.69 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2-[(4-propan-2-ylphenyl)methoxy]acetate is sourced from PubChem (CID 169003097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).