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

C37H44N6O5 — CID 123147070

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccnc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C37H44N6O5/c1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-29(39-35(45)25-48-31-13-10-16-38-22-31)21-32(34)36(46)42-23-28-12-9-8-11-27(28)20-30(42)24-44/h8-16,19,21-22,30,44H,4-7,17-18,20,23-25H2,1-3H3,(H,39,45)
InChIKeyKMIVRLXCGIDHSI-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.20
Rot. Bonds14

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123147070) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)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-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123147070
Molecular FormulaC37H44N6O5
Molecular Weight652.80 g/mol
Exact Mass652.34
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccnc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C37H44N6O5/c1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-29(39-35(45)25-48-31-13-10-16-38-22-31)21-32(34)36(46)42-23-28-12-9-8-11-27(28)20-30(42)24-44/h8-16,19,21-22,30,44H,4-7,17-18,20,23-25H2,1-3H3,(H,39,45)
InChIKeyKMIVRLXCGIDHSI-UHFFFAOYSA-N
XLogP5.20
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-methyl-3-pyridin-4-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 56596227
N-methyl-3-pyridin-2-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 56596231
N-methyl-3-pyridin-3-yl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 67124352
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
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl]indazole-3-carboxamide
CID 155562023
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-[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
US9765056, Example 144
CID 121362768
US9765056, Example 200
CID 121363031

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-pyridin-3-yloxyacetyl)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-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123147070) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)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-pyridin-3-yloxyacetyl)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-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccnc3)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-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is KMIVRLXCGIDHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5/c1-4-6-17-41(18-7-5-2)37(47)33-19-26(3)43(40-33)34-15-14-29(39-35(45)25-48-31-13-10-16-38-22-31)21-32(34)36(46)42-23-28-12-9-8-11-27(28)20-30(42)24-44/h8-16,19,21-22,30,44H,4-7,17-18,20,23-25H2,1-3H3,(H,39,45).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-3-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123147070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).