(4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C27H23N3O5 — CID 28588109

IUPAC(4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1
InChIInChI=1S/C27H23N3O5/c1-15-24(27(32)30-23-6-2-3-9-28-23)25(16-7-8-21-22(13-16)35-14-34-21)26-18(29-15)11-17(12-19(26)31)20-5-4-10-33-20/h2-10,13,17,25,29H,11-12,14H2,1H3,(H,28,30,32)/t17-,25-/m1/s1
InChIKeyLMICTRKQIUOENK-CRICUBBOSA-N
MW469.50 g/mol
LogP4.40
Rot. Bonds4

About (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 28588109) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID28588109
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1
InChIInChI=1S/C27H23N3O5/c1-15-24(27(32)30-23-6-2-3-9-28-23)25(16-7-8-21-22(13-16)35-14-34-21)26-18(29-15)11-17(12-19(26)31)20-5-4-10-33-20/h2-10,13,17,25,29H,11-12,14H2,1H3,(H,28,30,32)/t17-,25-/m1/s1
InChIKeyLMICTRKQIUOENK-CRICUBBOSA-N
XLogP4.40
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(4-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 6496008
(4R,7R)-4-(4-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 28588090
(4S,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51523828
(4S,7R)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51419276
(4R,7R)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51419264
(4R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51452587
(4S,7R)-4-(4-chlorophenyl)-7-(furan-2-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51523823
4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23861238
(4-methoxyphenyl)methyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1306958
(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
(4R,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1021038
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 28588109) is (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1.
What is the InChIKey of (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is LMICTRKQIUOENK-CRICUBBOSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-15-24(27(32)30-23-6-2-3-9-28-23)25(16-7-8-21-22(13-16)35-14-34-21)26-18(29-15)11-17(12-19(26)31)20-5-4-10-33-20/h2-10,13,17,25,29H,11-12,14H2,1H3,(H,28,30,32)/t17-,25-/m1/s1.
What are the key properties of (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 28588109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).