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

C29H41NO4 — CID 70253438

IUPAC(3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
SMILESCCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C(=O)O)c3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C29H41NO4/c1-6-18-17-23-27(2,14-13-24(31)30(23)4)21-11-15-28(3)22(25(18)21)12-16-29(28,26(32)33)19-7-9-20(34-5)10-8-19/h7-10,18,21-23,25H,6,11-17H2,1-5H3,(H,32,33)/t18?,21-,22+,23?,25-,27-,28+,29?/m1/s1
InChIKeyAGKQYQPZPASGPX-FUFXVVAOSA-N
MW467.65 g/mol
LogP5.52
Rot. Bonds4

About (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 70253438) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID70253438
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
SMILESCCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C(=O)O)c3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C29H41NO4/c1-6-18-17-23-27(2,14-13-24(31)30(23)4)21-11-15-28(3)22(25(18)21)12-16-29(28,26(32)33)19-7-9-20(34-5)10-8-19/h7-10,18,21-23,25H,6,11-17H2,1-5H3,(H,32,33)/t18?,21-,22+,23?,25-,27-,28+,29?/m1/s1
InChIKeyAGKQYQPZPASGPX-FUFXVVAOSA-N
XLogP5.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid (CID 70253438) is (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid is CCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C(=O)O)c3ccc(OC)cc3)[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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 AGKQYQPZPASGPX-FUFXVVAOSA-N. The full InChI is InChI=1S/C29H41NO4/c1-6-18-17-23-27(2,14-13-24(31)30(23)4)21-11-15-28(3)22(25(18)21)12-16-29(28,26(32)33)19-7-9-20(34-5)10-8-19/h7-10,18,21-23,25H,6,11-17H2,1-5H3,(H,32,33)/t18?,21-,22+,23?,25-,27-,28+,29?/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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 467.65 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-4-ethyl-1-(4-methoxyphenyl)-6,9a,11a-trimethyl-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 70253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).