[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate

C31H45NO3 — CID 57017687

IUPAC[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate
SMILESCC(C)c1ccc(CC(=O)OCC2CC[C@H]3[C@@H]4CCC5N(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C31H45NO3/c1-20(2)22-8-6-21(7-9-22)18-29(34)35-19-23-10-12-25-24-11-13-27-31(4,17-15-28(33)32(27)5)26(24)14-16-30(23,25)3/h6-9,20,23-27H,10-19H2,1-5H3/t23?,24-,25-,26+,27?,30+,31+/m0/s1
InChIKeyWXIYDZZPLAJWTB-NWTAEOABSA-N
MW479.71 g/mol
LogP6.38
Rot. Bonds5

About [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate

[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate (PubChem CID 57017687) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate.

Molecular Properties

Compound Name[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate
PubChem CID57017687
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate
SMILESCC(C)c1ccc(CC(=O)OCC2CC[C@H]3[C@@H]4CCC5N(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C31H45NO3/c1-20(2)22-8-6-21(7-9-22)18-29(34)35-19-23-10-12-25-24-11-13-27-31(4,17-15-28(33)32(27)5)26(24)14-16-30(23,25)3/h6-9,20,23-27H,10-19H2,1-5H3/t23?,24-,25-,26+,27?,30+,31+/m0/s1
InChIKeyWXIYDZZPLAJWTB-NWTAEOABSA-N
XLogP6.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate?
The IUPAC name of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate (CID 57017687) is [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate.
What is the SMILES notation for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate?
The canonical SMILES for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate is CC(C)c1ccc(CC(=O)OCC2CC[C@H]3[C@@H]4CCC5N(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate?
The InChIKey is WXIYDZZPLAJWTB-NWTAEOABSA-N. The full InChI is InChI=1S/C31H45NO3/c1-20(2)22-8-6-21(7-9-22)18-29(34)35-19-23-10-12-25-24-11-13-27-31(4,17-15-28(33)32(27)5)26(24)14-16-30(23,25)3/h6-9,20,23-27H,10-19H2,1-5H3/t23?,24-,25-,26+,27?,30+,31+/m0/s1.
What are the key properties of [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate?
[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate has a molecular weight of 479.71 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl 2-(4-propan-2-ylphenyl)acetate is sourced from PubChem (CID 57017687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).