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

C23H21N3O4 — CID 2938598

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H21N3O4/c1-13-20(23(28)26-15-4-3-9-24-11-15)21(22-16(25-13)5-2-6-17(22)27)14-7-8-18-19(10-14)30-12-29-18/h3-4,7-11,21,25H,2,5-6,12H2,1H3,(H,26,28)
InChIKeyZMQPSXFWSPXLCC-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.42
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 2938598) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID2938598
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H21N3O4/c1-13-20(23(28)26-15-4-3-9-24-11-15)21(22-16(25-13)5-2-6-17(22)27)14-7-8-18-19(10-14)30-12-29-18/h3-4,7-11,21,25H,2,5-6,12H2,1H3,(H,26,28)
InChIKeyZMQPSXFWSPXLCC-UHFFFAOYSA-N
XLogP3.42
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 2938598) is 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-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-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cccnc2)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-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is ZMQPSXFWSPXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13-20(23(28)26-15-4-3-9-24-11-15)21(22-16(25-13)5-2-6-17(22)27)14-7-8-18-19(10-14)30-12-29-18/h3-4,7-11,21,25H,2,5-6,12H2,1H3,(H,26,28).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 2938598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).