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

C39H48N6O5 — CID 78135061

IUPACN,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-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)Nc3ccccc3OCC)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H48N6O5/c1-5-8-20-43(21-9-6-2)38(48)34-22-27(4)45(42-34)35-19-18-30(40-39(49)41-33-16-12-13-17-36(33)50-7-3)24-32(35)37(47)44-25-29-15-11-10-14-28(29)23-31(44)26-46/h10-19,22,24,31,46H,5-9,20-21,23,25-26H2,1-4H3,(H2,40,41,49)
InChIKeyBRNCQWGHLHEXPG-UHFFFAOYSA-N
MW680.85 g/mol
LogP6.83
Rot. Bonds14

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

N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135061) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78135061
Molecular FormulaC39H48N6O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC NameN,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-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)Nc3ccccc3OCC)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H48N6O5/c1-5-8-20-43(21-9-6-2)38(48)34-22-27(4)45(42-34)35-19-18-30(40-39(49)41-33-16-12-13-17-36(33)50-7-3)24-32(35)37(47)44-25-29-15-11-10-14-28(29)23-31(44)26-46/h10-19,22,24,31,46H,5-9,20-21,23,25-26H2,1-4H3,(H2,40,41,49)
InChIKeyBRNCQWGHLHEXPG-UHFFFAOYSA-N
XLogP6.83
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-phenacyloxyphenyl]-5-methylpyrazole-3-carboxamide
CID 44570093
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-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
N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957622
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
[3-(3-Dibutylcarbamoyl-5-methyl-pyrazol-1-yl)-4-((S)-3-hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-phenoxy]-acetic acid benzyl ester
CID 71617596
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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-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-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78135061) is N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-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-ethoxyphenyl)carbamoylamino]-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-ethoxyphenyl)carbamoylamino]-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)Nc3ccccc3OCC)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is BRNCQWGHLHEXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O5/c1-5-8-20-43(21-9-6-2)38(48)34-22-27(4)45(42-34)35-19-18-30(40-39(49)41-33-16-12-13-17-36(33)50-7-3)24-32(35)37(47)44-25-29-15-11-10-14-28(29)23-31(44)26-46/h10-19,22,24,31,46H,5-9,20-21,23,25-26H2,1-4H3,(H2,40,41,49).
What are the key properties of N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 680.85 g/mol, XLogP of 6.83, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[(2-ethoxyphenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).