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

C24H22N2O4 — CID 2948983

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C24H22N2O4/c1-14-21(24(28)26-16-6-3-2-4-7-16)22(23-17(25-14)8-5-9-18(23)27)15-10-11-19-20(12-15)30-13-29-19/h2-4,6-7,10-12,22,25H,5,8-9,13H2,1H3,(H,26,28)
InChIKeyXNCRWJAOXAQXMC-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.02
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 2948983) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID2948983
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C24H22N2O4/c1-14-21(24(28)26-16-6-3-2-4-7-16)22(23-17(25-14)8-5-9-18(23)27)15-10-11-19-20(12-15)30-13-29-19/h2-4,6-7,10-12,22,25H,5,8-9,13H2,1H3,(H,26,28)
InChIKeyXNCRWJAOXAQXMC-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 2948983) is 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is XNCRWJAOXAQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-14-21(24(28)26-16-6-3-2-4-7-16)22(23-17(25-14)8-5-9-18(23)27)15-10-11-19-20(12-15)30-13-29-19/h2-4,6-7,10-12,22,25H,5,8-9,13H2,1H3,(H,26,28).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 2948983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).