(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid

C23H35NO3 — CID 70255682

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESC=CCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)O)CC[C@H]3[C@H]12
InChIInChI=1S/C23H35NO3/c1-5-6-14-13-18-23(3,12-10-19(25)24(18)4)16-9-11-22(2)15(20(14)16)7-8-17(22)21(26)27/h5,14-18,20H,1,6-13H2,2-4H3,(H,26,27)/t14?,15-,16-,17+,18+,20-,22-,23+/m0/s1
InChIKeyPSFVPNLPPRGSBX-AJBVIVGRSA-N
MW373.54 g/mol
LogP4.35
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 70255682) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID70255682
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESC=CCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)O)CC[C@H]3[C@H]12
InChIInChI=1S/C23H35NO3/c1-5-6-14-13-18-23(3,12-10-19(25)24(18)4)16-9-11-22(2)15(20(14)16)7-8-17(22)21(26)27/h5,14-18,20H,1,6-13H2,2-4H3,(H,26,27)/t14?,15-,16-,17+,18+,20-,22-,23+/m0/s1
InChIKeyPSFVPNLPPRGSBX-AJBVIVGRSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid with MolForge

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Related Compounds

(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 69300811
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-N-phenyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67718849
[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate
CID 67727051
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57178579
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dimethylpiperidine-1-carbonyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67742260
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-1-[(2S)-2-hydroxybutan-2-yl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22875675
(3aS,3bS,9aR,9bR,11aS)-1-(2,6-dimethylpiperidine-1-carbonyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 56986263
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
(3aS,3bS,9aR,9bR,11aS)-N-(2-cyanopropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67703305
(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
(1R,3aS,3bS,9aR,9bS,11aR)-1-butan-2-yl-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70073014
(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57075501

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid (CID 70255682) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid is C=CCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)O)CC[C@H]3[C@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The InChIKey is PSFVPNLPPRGSBX-AJBVIVGRSA-N. The full InChI is InChI=1S/C23H35NO3/c1-5-6-14-13-18-23(3,12-10-19(25)24(18)4)16-9-11-22(2)15(20(14)16)7-8-17(22)21(26)27/h5,14-18,20H,1,6-13H2,2-4H3,(H,26,27)/t14?,15-,16-,17+,18+,20-,22-,23+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid has a molecular weight of 373.54 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-4-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid is sourced from PubChem (CID 70255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).