1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide

C23H28N4O2 — CID 91925218

IUPAC1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
SMILESCc1n[nH]c(C)c1CNC(=O)C12CCCC=C1N(Cc1ccccc1)C(=O)CC2
InChIInChI=1S/C23H28N4O2/c1-16-19(17(2)26-25-16)14-24-22(29)23-12-7-6-10-20(23)27(21(28)11-13-23)15-18-8-4-3-5-9-18/h3-5,8-10H,6-7,11-15H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyMNUIRANPCHRCPO-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.52
Rot. Bonds5

About 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide

1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925218) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
PubChem CID91925218
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
SMILESCc1n[nH]c(C)c1CNC(=O)C12CCCC=C1N(Cc1ccccc1)C(=O)CC2
InChIInChI=1S/C23H28N4O2/c1-16-19(17(2)26-25-16)14-24-22(29)23-12-7-6-10-20(23)27(21(28)11-13-23)15-18-8-4-3-5-9-18/h3-5,8-10H,6-7,11-15H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyMNUIRANPCHRCPO-UHFFFAOYSA-N
XLogP3.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide (CID 91925218) is 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide is Cc1n[nH]c(C)c1CNC(=O)C12CCCC=C1N(Cc1ccccc1)C(=O)CC2.
What is the InChIKey of 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The InChIKey is MNUIRANPCHRCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-19(17(2)26-25-16)14-24-22(29)23-12-7-6-10-20(23)27(21(28)11-13-23)15-18-8-4-3-5-9-18/h3-5,8-10H,6-7,11-15H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).