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

C44H49N5O5 — CID 123261249

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C44H49N5O5/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51)
InChIKeyWVFAIWPWDFVCDR-UHFFFAOYSA-N
MW727.91 g/mol
LogP7.61
Rot. Bonds15

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123261249) has the molecular formula C44H49N5O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123261249
Molecular FormulaC44H49N5O5
Molecular Weight727.91 g/mol
Exact Mass727.37
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C44H49N5O5/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51)
InChIKeyWVFAIWPWDFVCDR-UHFFFAOYSA-N
XLogP7.61
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 57.61
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-(phenoxymethyl)benzoyl]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

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
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-5-methylpyrazole-3-carboxamide
CID 71617482
[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

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-(phenoxymethyl)benzoyl]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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123261249) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]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-(phenoxymethyl)benzoyl]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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is WVFAIWPWDFVCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O5/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37/h8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 727.91 g/mol, XLogP of 7.61, 15 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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123261249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).