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

C43H48N6O5 — CID 78135664

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C43H48N6O5/c1-4-6-23-47(24-7-5-2)42(52)38-25-30(3)49(46-38)39-22-21-33(27-36(39)41(51)48-28-32-16-12-11-15-31(32)26-34(48)29-50)44-43(53)45-37-19-13-14-20-40(37)54-35-17-9-8-10-18-35/h8-22,25,27,34,50H,4-7,23-24,26,28-29H2,1-3H3,(H2,44,45,53)
InChIKeyHWHLAMBPPUTWIG-UHFFFAOYSA-N
MW728.89 g/mol
LogP8.22
Rot. Bonds14

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135664) has the molecular formula C43H48N6O5 and a molecular weight of 728.89 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78135664
Molecular FormulaC43H48N6O5
Molecular Weight728.89 g/mol
Exact Mass728.37
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Oc3ccccc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C43H48N6O5/c1-4-6-23-47(24-7-5-2)42(52)38-25-30(3)49(46-38)39-22-21-33(27-36(39)41(51)48-28-32-16-12-11-15-31(32)26-34(48)29-50)44-43(53)45-37-19-13-14-20-40(37)54-35-17-9-8-10-18-35/h8-22,25,27,34,50H,4-7,23-24,26,28-29H2,1-3H3,(H2,44,45,53)
InChIKeyHWHLAMBPPUTWIG-UHFFFAOYSA-N
XLogP8.22
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-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
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
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
US9765056, Example 144
CID 121362768
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylbenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296477

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-phenoxyphenyl)carbamoylamino]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-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78135664) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]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-phenoxyphenyl)carbamoylamino]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-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Oc3ccccc3)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-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is HWHLAMBPPUTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N6O5/c1-4-6-23-47(24-7-5-2)42(52)38-25-30(3)49(46-38)39-22-21-33(27-36(39)41(51)48-28-32-16-12-11-15-31(32)26-34(48)29-50)44-43(53)45-37-19-13-14-20-40(37)54-35-17-9-8-10-18-35/h8-22,25,27,34,50H,4-7,23-24,26,28-29H2,1-3H3,(H2,44,45,53).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 728.89 g/mol, XLogP of 8.22, 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-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).