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

C41H51N5O5 — CID 78132745

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H51N5O5/c1-6-8-20-44(21-9-7-2)41(50)37-22-29(5)46(43-37)38-19-16-33(42-39(48)27-51-35-17-14-30(15-18-35)28(3)4)24-36(38)40(49)45-25-32-13-11-10-12-31(32)23-34(45)26-47/h10-19,22,24,28,34,47H,6-9,20-21,23,25-27H2,1-5H3,(H,42,48)
InChIKeyZIBYGYVEWSZCFL-UHFFFAOYSA-N
MW693.89 g/mol
LogP6.92
Rot. Bonds15

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132745) has the molecular formula C41H51N5O5 and a molecular weight of 693.89 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)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-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78132745
Molecular FormulaC41H51N5O5
Molecular Weight693.89 g/mol
Exact Mass693.39
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H51N5O5/c1-6-8-20-44(21-9-7-2)41(50)37-22-29(5)46(43-37)38-19-16-33(42-39(48)27-51-35-17-14-30(15-18-35)28(3)4)24-36(38)40(49)45-25-32-13-11-10-12-31(32)23-34(45)26-47/h10-19,22,24,28,34,47H,6-9,20-21,23,25-27H2,1-5H3,(H,42,48)
InChIKeyZIBYGYVEWSZCFL-UHFFFAOYSA-N
XLogP6.92
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 56.92
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-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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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
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
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-propan-2-ylphenoxy)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-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132745) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)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-propan-2-ylphenoxy)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-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(C(C)C)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-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ZIBYGYVEWSZCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O5/c1-6-8-20-44(21-9-7-2)41(50)37-22-29(5)46(43-37)38-19-16-33(42-39(48)27-51-35-17-14-30(15-18-35)28(3)4)24-36(38)40(49)45-25-32-13-11-10-12-31(32)23-34(45)26-47/h10-19,22,24,28,34,47H,6-9,20-21,23,25-27H2,1-5H3,(H,42,48).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 693.89 g/mol, XLogP of 6.92, 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-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).