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

C39H47N5O5 — CID 78132869

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H47N5O5/c1-5-7-20-42(21-8-6-2)39(48)34-22-27(3)44(41-34)35-19-18-31(40-37(46)36(49-4)28-14-10-9-11-15-28)24-33(35)38(47)43-25-30-17-13-12-16-29(30)23-32(43)26-45/h9-19,22,24,32,36,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46)
InChIKeyZVEPVTDZSSZJHC-UHFFFAOYSA-N
MW665.84 g/mol
LogP6.11
Rot. Bonds14

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132869) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78132869
Molecular FormulaC39H47N5O5
Molecular Weight665.84 g/mol
Exact Mass665.36
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H47N5O5/c1-5-7-20-42(21-8-6-2)39(48)34-22-27(3)44(41-34)35-19-18-31(40-37(46)36(49-4)28-14-10-9-11-15-28)24-33(35)38(47)43-25-30-17-13-12-16-29(30)23-32(43)26-45/h9-19,22,24,32,36,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46)
InChIKeyZVEPVTDZSSZJHC-UHFFFAOYSA-N
XLogP6.11
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

1-(2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(2-phenoxyacetamido)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
CID 25181390
1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 25256801
1-(2-(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44564607
1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570038
1-(2-((S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570040
N,N-dibutyl-4-chloro-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570091
N,N-dibutyl-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570096
1-(2-((R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44593461
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide
CID 71582496
4-Chloro-1-[2-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenylcarbamoylmethoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617714
1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 71625996
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methanesulfonamido)phenyl]-5-methylpyrazole-3-carboxamide
CID 89665603

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132869) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ZVEPVTDZSSZJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O5/c1-5-7-20-42(21-8-6-2)39(48)34-22-27(3)44(41-34)35-19-18-31(40-37(46)36(49-4)28-14-10-9-11-15-28)24-33(35)38(47)43-25-30-17-13-12-16-29(30)23-32(43)26-45/h9-19,22,24,32,36,45H,5-8,20-21,23,25-26H2,1-4H3,(H,40,46).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 665.84 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).