1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid

C24H31NO7 — CID 166734146

IUPAC1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid
SMILESCOCCCOc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2[C@H]2CCOC2(C)C)cc1OC
InChIInChI=1S/C24H31NO7/c1-15-11-21(31-9-6-8-29-4)20(30-5)12-16(15)18-13-19(26)17(23(27)28)14-25(18)22-7-10-32-24(22,2)3/h11-14,22H,6-10H2,1-5H3,(H,27,28)/t22-/m0/s1
InChIKeyCQXOEUMWILBRHL-QFIPXVFZSA-N
MW445.51 g/mol
LogP3.69
Rot. Bonds9

About 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid

1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 166734146) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid
PubChem CID166734146
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid
SMILESCOCCCOc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2[C@H]2CCOC2(C)C)cc1OC
InChIInChI=1S/C24H31NO7/c1-15-11-21(31-9-6-8-29-4)20(30-5)12-16(15)18-13-19(26)17(23(27)28)14-25(18)22-7-10-32-24(22,2)3/h11-14,22H,6-10H2,1-5H3,(H,27,28)/t22-/m0/s1
InChIKeyCQXOEUMWILBRHL-QFIPXVFZSA-N
XLogP3.69
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 126509651
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 146175313
6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid
CID 167262815
(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296712
10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-phenyl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457146
(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159794720
(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
CID 130354817

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid (CID 166734146) is 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid is COCCCOc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2[C@H]2CCOC2(C)C)cc1OC.
What is the InChIKey of 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is CQXOEUMWILBRHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO7/c1-15-11-21(31-9-6-8-29-4)20(30-5)12-16(15)18-13-19(26)17(23(27)28)14-25(18)22-7-10-32-24(22,2)3/h11-14,22H,6-10H2,1-5H3,(H,27,28)/t22-/m0/s1.
What are the key properties of 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid?
1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 445.51 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 166734146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).