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

C43H52N6O6 — CID 78132531

IUPACN,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C43H52N6O6/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52)
InChIKeyOIIJAYOYJBGKDB-UHFFFAOYSA-N
MW748.92 g/mol
LogP6.17
Rot. Bonds15

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

N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132531) has the molecular formula C43H52N6O6 and a molecular weight of 748.92 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78132531
Molecular FormulaC43H52N6O6
Molecular Weight748.92 g/mol
Exact Mass748.39
IUPAC NameN,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C43H52N6O6/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52)
InChIKeyOIIJAYOYJBGKDB-UHFFFAOYSA-N
XLogP6.17
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132531) is N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]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)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OIIJAYOYJBGKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6O6/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52).
What are the key properties of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 748.92 g/mol, XLogP of 6.17, 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-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).