2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H26N4O2 — CID 60622927

IUPAC2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)Nc1cnn(-c2ccccc2)c1
InChIInChI=1S/C24H26N4O2/c1-3-17(2)24(30)27-15-19-10-8-7-9-18(19)13-22(27)23(29)26-20-14-25-28(16-20)21-11-5-4-6-12-21/h4-12,14,16-17,22H,3,13,15H2,1-2H3,(H,26,29)
InChIKeyCFDMQFLXTBVLJK-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.81
Rot. Bonds5

About 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 60622927) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID60622927
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)Nc1cnn(-c2ccccc2)c1
InChIInChI=1S/C24H26N4O2/c1-3-17(2)24(30)27-15-19-10-8-7-9-18(19)13-22(27)23(29)26-20-14-25-28(16-20)21-11-5-4-6-12-21/h4-12,14,16-17,22H,3,13,15H2,1-2H3,(H,26,29)
InChIKeyCFDMQFLXTBVLJK-UHFFFAOYSA-N
XLogP3.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 60622927) is 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)Nc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CFDMQFLXTBVLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-3-17(2)24(30)27-15-19-10-8-7-9-18(19)13-22(27)23(29)26-20-14-25-28(16-20)21-11-5-4-6-12-21/h4-12,14,16-17,22H,3,13,15H2,1-2H3,(H,26,29).
What are the key properties of 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 60622927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).