(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

C24H23N3O4 — CID 11896081

IUPAC(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)CCCC2=N1
InChIInChI=1S/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,22-23H,4,6-7,12H2,1-2H3,(H,25,27,29)/t22-,23-/m0/s1
InChIKeyOTBNGTAUXKQWTH-GOTSBHOMSA-N
MW417.47 g/mol
LogP3.94
Rot. Bonds3

About (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (PubChem CID 11896081) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
PubChem CID11896081
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)CCCC2=N1
InChIInChI=1S/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,22-23H,4,6-7,12H2,1-2H3,(H,25,27,29)/t22-,23-/m0/s1
InChIKeyOTBNGTAUXKQWTH-GOTSBHOMSA-N
XLogP3.94
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide with MolForge

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Related Compounds

N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615
(4R)-4-(4-ethylphenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7307776
(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 6960424
4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91195745
(4R)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-N-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7429675
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7425752
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6960297
benzyl (4S,4aS,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963255
2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(6-methyl-2-pyridinyl)chromene-3-carboxamide
CID 53334809
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The IUPAC name of (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (CID 11896081) is (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The canonical SMILES for (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)CCCC2=N1.
What is the InChIKey of (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The InChIKey is OTBNGTAUXKQWTH-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,22-23H,4,6-7,12H2,1-2H3,(H,25,27,29)/t22-,23-/m0/s1.
What are the key properties of (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is sourced from PubChem (CID 11896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).