5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid

C19H30N2O3 — CID 123509774

IUPAC5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESCC12CCC3C(CCC4(N)NC(=O)CCC34C)C1CCC2C(=O)O
InChIInChI=1S/C19H30N2O3/c1-17-8-6-13-11(12(17)3-4-14(17)16(23)24)5-10-19(20)18(13,2)9-7-15(22)21-19/h11-14H,3-10,20H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLZRBVAKNZSEMDX-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.49
Rot. Bonds1

About 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid

5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 123509774) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID123509774
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESCC12CCC3C(CCC4(N)NC(=O)CCC34C)C1CCC2C(=O)O
InChIInChI=1S/C19H30N2O3/c1-17-8-6-13-11(12(17)3-4-14(17)16(23)24)5-10-19(20)18(13,2)9-7-15(22)21-19/h11-14H,3-10,20H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLZRBVAKNZSEMDX-UHFFFAOYSA-N
XLogP2.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid with MolForge

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Related Compounds

(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 54440580
(3aR,3bR,9aS,9bR,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 134128039
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-9-carbamoyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 174661325
(5S,10R,13S,17S)-17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71046316
17-acetyl-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4094026
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157452822
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid
CID 163838791

Frequently Asked Questions

What is the IUPAC name of 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The IUPAC name of 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid (CID 123509774) is 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid.
What is the SMILES notation for 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The canonical SMILES for 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid is CC12CCC3C(CCC4(N)NC(=O)CCC34C)C1CCC2C(=O)O.
What is the InChIKey of 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The InChIKey is LZRBVAKNZSEMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-17-8-6-13-11(12(17)3-4-14(17)16(23)24)5-10-19(20)18(13,2)9-7-15(22)21-19/h11-14H,3-10,20H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-amino-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid is sourced from PubChem (CID 123509774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).