(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid

C31H45NO3 — CID 70255564

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C(=O)O)c3ccc(C(C)(C)C)cc3)[C@H]12
InChIInChI=1S/C31H45NO3/c1-19-18-24-29(5,15-14-25(33)32(24)7)22-12-16-30(6)23(26(19)22)13-17-31(30,27(34)35)21-10-8-20(9-11-21)28(2,3)4/h8-11,19,22-24,26H,12-18H2,1-7H3,(H,34,35)/t19?,22-,23+,24?,26-,29-,30+,31?/m1/s1
InChIKeyFTAMVONQIUKKJE-AJXBKWDASA-N
MW479.71 g/mol
LogP6.42
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid

(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 70255564) has the molecular formula C31H45NO3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID70255564
Molecular FormulaC31H45NO3
Molecular Weight479.71 g/mol
Exact Mass479.34
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C(=O)O)c3ccc(C(C)(C)C)cc3)[C@H]12
InChIInChI=1S/C31H45NO3/c1-19-18-24-29(5,15-14-25(33)32(24)7)22-12-16-30(6)23(26(19)22)13-17-31(30,27(34)35)21-10-8-20(9-11-21)28(2,3)4/h8-11,19,22-24,26H,12-18H2,1-7H3,(H,34,35)/t19?,22-,23+,24?,26-,29-,30+,31?/m1/s1
InChIKeyFTAMVONQIUKKJE-AJXBKWDASA-N
XLogP6.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid (CID 70255564) is (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C(=O)O)c3ccc(C(C)(C)C)cc3)[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
The InChIKey is FTAMVONQIUKKJE-AJXBKWDASA-N. The full InChI is InChI=1S/C31H45NO3/c1-19-18-24-29(5,15-14-25(33)32(24)7)22-12-16-30(6)23(26(19)22)13-17-31(30,27(34)35)21-10-8-20(9-11-21)28(2,3)4/h8-11,19,22-24,26H,12-18H2,1-7H3,(H,34,35)/t19?,22-,23+,24?,26-,29-,30+,31?/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
(3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid has a molecular weight of 479.71 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-(4-tert-butylphenyl)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid is sourced from PubChem (CID 70255564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).