N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C37H43N5O4 — CID 44570096

IUPACN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C37H43N5O4/c1-4-6-20-40(21-7-5-2)37(45)33-23-27(3)42(39-33)34-18-17-30(38-35(43)26-46-31-15-9-8-10-16-31)24-32(34)36(44)41-22-19-28-13-11-12-14-29(28)25-41/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3,(H,38,43)
InChIKeyGGOCYRCYZJXHDF-UHFFFAOYSA-N
MW621.78 g/mol
LogP6.44
Rot. Bonds13

About N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44570096) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID44570096
Molecular FormulaC37H43N5O4
Molecular Weight621.78 g/mol
Exact Mass621.33
IUPAC NameN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C37H43N5O4/c1-4-6-20-40(21-7-5-2)37(45)33-23-27(3)42(39-33)34-18-17-30(38-35(43)26-46-31-15-9-8-10-16-31)24-32(34)36(44)41-22-19-28-13-11-12-14-29(28)25-41/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3,(H,38,43)
InChIKeyGGOCYRCYZJXHDF-UHFFFAOYSA-N
XLogP6.44
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-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 N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 44570096) is N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is GGOCYRCYZJXHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-4-6-20-40(21-7-5-2)37(45)33-23-27(3)42(39-33)34-18-17-30(38-35(43)26-46-31-15-9-8-10-16-31)24-32(34)36(44)41-22-19-28-13-11-12-14-29(28)25-41/h8-18,23-24H,4-7,19-22,25-26H2,1-3H3,(H,38,43).
What are the key properties of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(2-phenoxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).