N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C42H50N6O6 — CID 78133118

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(N4CCCC4=O)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C42H50N6O6/c1-4-6-20-45(21-7-5-2)42(53)37-23-29(3)48(44-37)38-19-14-32(25-36(38)41(52)47-26-31-12-9-8-11-30(31)24-34(47)27-49)43-39(50)28-54-35-17-15-33(16-18-35)46-22-10-13-40(46)51/h8-9,11-12,14-19,23,25,34,49H,4-7,10,13,20-22,24,26-28H2,1-3H3,(H,43,50)
InChIKeyBDWHBEVVTSAWFU-UHFFFAOYSA-N
MW734.90 g/mol
LogP5.93
Rot. Bonds15

About N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78133118) has the molecular formula C42H50N6O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78133118
Molecular FormulaC42H50N6O6
Molecular Weight734.90 g/mol
Exact Mass734.38
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(N4CCCC4=O)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C42H50N6O6/c1-4-6-20-45(21-7-5-2)42(53)37-23-29(3)48(44-37)38-19-14-32(25-36(38)41(52)47-26-31-12-9-8-11-30(31)24-34(47)27-49)43-39(50)28-54-35-17-15-33(16-18-35)46-22-10-13-40(46)51/h8-9,11-12,14-19,23,25,34,49H,4-7,10,13,20-22,24,26-28H2,1-3H3,(H,43,50)
InChIKeyBDWHBEVVTSAWFU-UHFFFAOYSA-N
XLogP5.93
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 44588750
2-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-N-[4-(2-morpholin-4-yl-ethoxy)naphthalen-1-yl]-2-oxo-acetamide
CID 44588774
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
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-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
CID 44570093
2-(4-(3-(dibutylcarbamoyl)-5-methyl-1H-pyrazol-1-yl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenoxy)acetic acid
CID 44570094
N,N-dibutyl-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570096
[3-(3-dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-4-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid
CID 71582403
[3-(3-Dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-4-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid ethyl ester
CID 71617595
[4-(4-Chloro-3-dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-3-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid ethyl ester
CID 71617712
[4-(4-Chloro-3-dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-3-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid
CID 71617713
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

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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78133118) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(N4CCCC4=O)cc3)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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is BDWHBEVVTSAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-4-6-20-45(21-7-5-2)42(53)37-23-29(3)48(44-37)38-19-14-32(25-36(38)41(52)47-26-31-12-9-8-11-30(31)24-34(47)27-49)43-39(50)28-54-35-17-15-33(16-18-35)46-22-10-13-40(46)51/h8-9,11-12,14-19,23,25,34,49H,4-7,10,13,20-22,24,26-28H2,1-3H3,(H,43,50).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 734.90 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78133118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).