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

C41H46N6O5 — CID 78133116

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H46N6O5/c1-5-7-20-45(21-8-6-2)41(51)35-22-27(3)47(44-35)36-19-18-32(43-38(49)37-28(4)42-39(52-37)29-14-10-9-11-15-29)24-34(36)40(50)46-25-31-17-13-12-16-30(31)23-33(46)26-48/h9-19,22,24,33,48H,5-8,20-21,23,25-26H2,1-4H3,(H,43,49)
InChIKeyNBEJFYYEMZAJEQ-UHFFFAOYSA-N
MW702.86 g/mol
LogP7.00
Rot. Bonds13

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

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide (PubChem CID 78133116) has the molecular formula C41H46N6O5 and a molecular weight of 702.86 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]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
PubChem CID78133116
Molecular FormulaC41H46N6O5
Molecular Weight702.86 g/mol
Exact Mass702.35
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C41H46N6O5/c1-5-7-20-45(21-8-6-2)41(51)35-22-27(3)47(44-35)36-19-18-32(43-38(49)37-28(4)42-39(52-37)29-14-10-9-11-15-29)24-34(36)40(50)46-25-31-17-13-12-16-30(31)23-33(46)26-48/h9-19,22,24,33,48H,5-8,20-21,23,25-26H2,1-4H3,(H,43,49)
InChIKeyNBEJFYYEMZAJEQ-UHFFFAOYSA-N
XLogP7.00
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 57.00
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]-4-methyl-2-phenyl-1,3-oxazole-5-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
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(1,3-oxazol-5-yl)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957648
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
N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611679
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612342
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71616455
N,N-dibutyl-1-[4-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132836
N,N-dibutyl-1-[4-[[4-(4-fluorophenoxy)benzoyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78133040
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135250

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]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide (CID 78133116) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-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]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C)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]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
The InChIKey is NBEJFYYEMZAJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O5/c1-5-7-20-45(21-8-6-2)41(51)35-22-27(3)47(44-35)36-19-18-32(43-38(49)37-28(4)42-39(52-37)29-14-10-9-11-15-29)24-34(36)40(50)46-25-31-17-13-12-16-30(31)23-33(46)26-48/h9-19,22,24,33,48H,5-8,20-21,23,25-26H2,1-4H3,(H,43,49).
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]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide has a molecular weight of 702.86 g/mol, XLogP of 7.00, 13 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]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 78133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).