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

C38H44ClN5O5 — CID 78132789

IUPACN,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H44ClN5O5/c1-4-6-18-42(19-7-5-2)38(48)33-20-26(3)44(41-33)34-17-16-29(40-36(46)25-49-35-15-11-10-14-32(35)39)22-31(34)37(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45/h8-17,20,22,30,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)
InChIKeyILOSOYYGRLQMBX-UHFFFAOYSA-N
MW686.25 g/mol
LogP6.45
Rot. Bonds14

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

N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132789) has the molecular formula C38H44ClN5O5 and a molecular weight of 686.25 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78132789
Molecular FormulaC38H44ClN5O5
Molecular Weight686.25 g/mol
Exact Mass685.30
IUPAC NameN,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H44ClN5O5/c1-4-6-18-42(19-7-5-2)38(48)33-20-26(3)44(41-33)34-17-16-29(40-36(46)25-49-35-15-11-10-14-32(35)39)22-31(34)37(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45/h8-17,20,22,30,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)
InChIKeyILOSOYYGRLQMBX-UHFFFAOYSA-N
XLogP6.45
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]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
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
[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
4-Chloro-1-[2-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617715
N,N-dibutyl-1-[5-[2-(2-fluoroanilino)-2-oxoethoxy]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617480
1-[2-((S)-3-Hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-phenylcarbamoylmethoxy-phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid dibutylamide
CID 71617598
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957618
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957624
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)phenyl]sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957636

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132789) is N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3Cl)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ILOSOYYGRLQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN5O5/c1-4-6-18-42(19-7-5-2)38(48)33-20-26(3)44(41-33)34-17-16-29(40-36(46)25-49-35-15-11-10-14-32(35)39)22-31(34)37(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45/h8-17,20,22,30,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46).
What are the key properties of N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 686.25 g/mol, XLogP of 6.45, 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-[4-[[2-(2-chlorophenoxy)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).