(4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C28H31N3O4 — CID 51523852

IUPAC(4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESC=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC
InChIInChI=1S/C28H31N3O4/c1-6-12-35-22-11-10-19(15-23(22)34-5)26-25(28(33)31-24-9-7-8-17(3)29-24)18(4)30-20-13-16(2)14-21(32)27(20)26/h6-11,15-16,26,30H,1,12-14H2,2-5H3,(H,29,31,33)/t16-,26+/m0/s1
InChIKeyLJZOVXJXSYOFEA-YHAMSUFESA-N
MW473.57 g/mol
LogP4.82
Rot. Bonds7

About (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 51523852) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID51523852
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESC=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC
InChIInChI=1S/C28H31N3O4/c1-6-12-35-22-11-10-19(15-23(22)34-5)26-25(28(33)31-24-9-7-8-17(3)29-24)18(4)30-20-13-16(2)14-21(32)27(20)26/h6-11,15-16,26,30H,1,12-14H2,2-5H3,(H,29,31,33)/t16-,26+/m0/s1
InChIKeyLJZOVXJXSYOFEA-YHAMSUFESA-N
XLogP4.82
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

4-(3-methoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3164880
(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408272
(4R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 28588260
(4S,7S)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 28588264
(4S)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022566
(4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 979062
(4R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408287
(4R,7R)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408266
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23973019
(4S,7R)-7-(4-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1307964
(4R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51422772
(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408269

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 51523852) is (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is C=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC.
What is the InChIKey of (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is LJZOVXJXSYOFEA-YHAMSUFESA-N. The full InChI is InChI=1S/C28H31N3O4/c1-6-12-35-22-11-10-19(15-23(22)34-5)26-25(28(33)31-24-9-7-8-17(3)29-24)18(4)30-20-13-16(2)14-21(32)27(20)26/h6-11,15-16,26,30H,1,12-14H2,2-5H3,(H,29,31,33)/t16-,26+/m0/s1.
What are the key properties of (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 51523852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).