methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate

C28H38N2O4 — CID 123796273

IUPACmethyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate
SMILESCCC(C)CN1CCC2(c3cc(OC)ccc3C)Cc3[nH]c(=O)c(C(=O)OC)cc3CC2C1C
InChIInChI=1S/C28H38N2O4/c1-7-17(2)16-30-11-10-28(23-14-21(33-5)9-8-18(23)3)15-25-20(13-24(28)19(30)4)12-22(26(31)29-25)27(32)34-6/h8-9,12,14,17,19,24H,7,10-11,13,15-16H2,1-6H3,(H,29,31)
InChIKeyZRYSYXGTIVRNSL-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.27
Rot. Bonds6

About methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate

methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate (PubChem CID 123796273) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate
PubChem CID123796273
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Namemethyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate
SMILESCCC(C)CN1CCC2(c3cc(OC)ccc3C)Cc3[nH]c(=O)c(C(=O)OC)cc3CC2C1C
InChIInChI=1S/C28H38N2O4/c1-7-17(2)16-30-11-10-28(23-14-21(33-5)9-8-18(23)3)15-25-20(13-24(28)19(30)4)12-22(26(31)29-25)27(32)34-6/h8-9,12,14,17,19,24H,7,10-11,13,15-16H2,1-6H3,(H,29,31)
InChIKeyZRYSYXGTIVRNSL-UHFFFAOYSA-N
XLogP4.27
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(10R,11R)-16-methoxy-21-methyl-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 134454497
(1S,10R,11R)-16-methoxy-21-methyl-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 134450522
(1S,10R,11R)-6-acetyl-21-(cyclopropylmethyl)-16-methoxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262250
(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
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
(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
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
(5aS,6R,9aR)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-5,6,7,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 144643650
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387

Frequently Asked Questions

What is the IUPAC name of methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate?
The IUPAC name of methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate (CID 123796273) is methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate.
What is the SMILES notation for methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate?
The canonical SMILES for methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate is CCC(C)CN1CCC2(c3cc(OC)ccc3C)Cc3[nH]c(=O)c(C(=O)OC)cc3CC2C1C.
What is the InChIKey of methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate?
The InChIKey is ZRYSYXGTIVRNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-7-17(2)16-30-11-10-28(23-14-21(33-5)9-8-18(23)3)15-25-20(13-24(28)19(30)4)12-22(26(31)29-25)27(32)34-6/h8-9,12,14,17,19,24H,7,10-11,13,15-16H2,1-6H3,(H,29,31).
What are the key properties of methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate?
methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9a-(5-methoxy-2-methylphenyl)-6-methyl-7-(2-methylbutyl)-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylate is sourced from PubChem (CID 123796273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).