7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid

C25H30N2O4 — CID 123217052

IUPAC7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
SMILESCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1Cc1cc(C(=O)O)c(=O)[nH]c1C2
InChIInChI=1S/C25H30N2O4/c1-14-3-6-18(28)11-20(14)25-7-8-27(13-16-4-5-16)15(2)21(25)10-17-9-19(24(30)31)23(29)26-22(17)12-25/h3,6,9,11,15-16,21,28H,4-5,7-8,10,12-13H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyXHCLYRPVAUKWPX-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.24
Rot. Bonds4

About 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid

7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid (PubChem CID 123217052) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
PubChem CID123217052
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
SMILESCc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1Cc1cc(C(=O)O)c(=O)[nH]c1C2
InChIInChI=1S/C25H30N2O4/c1-14-3-6-18(28)11-20(14)25-7-8-27(13-16-4-5-16)15(2)21(25)10-17-9-19(24(30)31)23(29)26-22(17)12-25/h3,6,9,11,15-16,21,28H,4-5,7-8,10,12-13H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyXHCLYRPVAUKWPX-UHFFFAOYSA-N
XLogP3.24
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid with MolForge

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Related Compounds

(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 126489977
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 126489720
(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90231089
(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 74766534
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 163423222
(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 144643692
[(6R)-7-(cyclopropylmethyl)-2-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-1,2,5,5a,6,8,9,10-octahydropyrido[3,4-g]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 126489976

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The IUPAC name of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid (CID 123217052) is 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid is Cc1ccc(O)cc1C12CCN(CC3CC3)C(C)C1Cc1cc(C(=O)O)c(=O)[nH]c1C2.
What is the InChIKey of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
The InChIKey is XHCLYRPVAUKWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-14-3-6-18(28)11-20(14)25-7-8-27(13-16-4-5-16)15(2)21(25)10-17-9-19(24(30)31)23(29)26-22(17)12-25/h3,6,9,11,15-16,21,28H,4-5,7-8,10,12-13H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid?
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid is sourced from PubChem (CID 123217052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).