2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H28N4O2 — CID 56548869

IUPAC2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C25H28N4O2/c1-17(2)13-24(30)29-16-21-6-4-3-5-20(21)14-23(29)25(31)26-15-18-7-9-19(10-8-18)22-11-12-27-28-22/h3-12,17,23H,13-16H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyXGYMDAIZEOSQPC-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.69
Rot. Bonds6

About 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 56548869) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID56548869
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C25H28N4O2/c1-17(2)13-24(30)29-16-21-6-4-3-5-20(21)14-23(29)25(31)26-15-18-7-9-19(10-8-18)22-11-12-27-28-22/h3-12,17,23H,13-16H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyXGYMDAIZEOSQPC-UHFFFAOYSA-N
XLogP3.69
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168901435
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527860
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
2-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 79506463
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527949
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 61240025
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 56548869) is 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XGYMDAIZEOSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(2)13-24(30)29-16-21-6-4-3-5-20(21)14-23(29)25(31)26-15-18-7-9-19(10-8-18)22-11-12-27-28-22/h3-12,17,23H,13-16H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56548869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).