N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide

C42H46N6O5 — CID 123950581

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C42H46N6O5/c1-4-6-21-46(22-7-5-2)42(52)37-23-29(3)48(45-37)38-19-18-33(44-40(50)31-17-20-39(43-26-31)53-35-15-9-8-10-16-35)25-36(38)41(51)47-27-32-14-12-11-13-30(32)24-34(47)28-49/h8-20,23,25-26,34,49H,4-7,21-22,24,27-28H2,1-3H3,(H,44,50)
InChIKeyLEEQXDANDRNCEQ-UHFFFAOYSA-N
MW714.87 g/mol
LogP7.22
Rot. Bonds14

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide (PubChem CID 123950581) has the molecular formula C42H46N6O5 and a molecular weight of 714.87 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide
PubChem CID123950581
Molecular FormulaC42H46N6O5
Molecular Weight714.87 g/mol
Exact Mass714.35
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C42H46N6O5/c1-4-6-21-46(22-7-5-2)42(52)37-23-29(3)48(45-37)38-19-18-33(44-40(50)31-17-20-39(43-26-31)53-35-15-9-8-10-16-35)25-36(38)41(51)47-27-32-14-12-11-13-30(32)24-34(47)28-49/h8-20,23,25-26,34,49H,4-7,21-22,24,27-28H2,1-3H3,(H,44,50)
InChIKeyLEEQXDANDRNCEQ-UHFFFAOYSA-N
XLogP7.22
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(1,4-oxazepan-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 44476086
N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 44520546
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-5-hydroxyphenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
CID 59190459
N,N-dibutyl-5-methyl-1-(4-(2-phenoxyacetamido)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-1H-pyrazole-3-carboxamide
CID 44570096
US9108983, Example 24
CID 112500238
US9108983, Example 418
CID 112500339
US9120791, Example 104
CID 117874265
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-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide (CID 123950581) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide?
The InChIKey is LEEQXDANDRNCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O5/c1-4-6-21-46(22-7-5-2)42(52)37-23-29(3)48(45-37)38-19-18-33(44-40(50)31-17-20-39(43-26-31)53-35-15-9-8-10-16-35)25-36(38)41(51)47-27-32-14-12-11-13-30(32)24-34(47)28-49/h8-20,23,25-26,34,49H,4-7,21-22,24,27-28H2,1-3H3,(H,44,50).
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide has a molecular weight of 714.87 g/mol, XLogP of 7.22, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 123950581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).