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

C39H48N6O5 — CID 78135604

IUPACN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H48N6O5/c1-5-7-19-43(20-8-6-2)38(48)35-21-27(3)45(42-35)36-18-15-31(41-39(49)40-24-28-13-16-33(50-4)17-14-28)23-34(36)37(47)44-25-30-12-10-9-11-29(30)22-32(44)26-46/h9-18,21,23,32,46H,5-8,19-20,22,24-26H2,1-4H3,(H2,40,41,49)
InChIKeyPSWXKLYLFMCRDA-UHFFFAOYSA-N
MW680.85 g/mol
LogP6.11
Rot. Bonds14

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135604) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78135604
Molecular FormulaC39H48N6O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC NameN,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H48N6O5/c1-5-7-19-43(20-8-6-2)38(48)35-21-27(3)45(42-35)36-18-15-31(41-39(49)40-24-28-13-16-33(50-4)17-14-28)23-34(36)37(47)44-25-30-12-10-9-11-29(30)22-32(44)26-46/h9-18,21,23,32,46H,5-8,19-20,22,24-26H2,1-4H3,(H2,40,41,49)
InChIKeyPSWXKLYLFMCRDA-UHFFFAOYSA-N
XLogP6.11
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 ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617483
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617600
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135780
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612089
N,N-dibutyl-1-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 123578393
N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612343
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617485
1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 71616453
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 131972006
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612588
1-[2-[3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 78132573
N,N-dibutyl-1-[4-[[2-(2,5-dioxoimidazolidin-4-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71610597

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78135604) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]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-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PSWXKLYLFMCRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O5/c1-5-7-19-43(20-8-6-2)38(48)35-21-27(3)45(42-35)36-18-15-31(41-39(49)40-24-28-13-16-33(50-4)17-14-28)23-34(36)37(47)44-25-30-12-10-9-11-29(30)22-32(44)26-46/h9-18,21,23,32,46H,5-8,19-20,22,24-26H2,1-4H3,(H2,40,41,49).
What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 680.85 g/mol, XLogP of 6.11, 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-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).