N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide

C28H32N6O2 — CID 171090252

IUPACN-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2ccc(C(C)C(=O)N(C)C)cc2)c1
InChIInChI=1S/C28H32N6O2/c1-17-12-24-23(10-11-30-26(24)29)19(3)25(17)14-31-27(35)22-13-32-34(16-22)15-20-6-8-21(9-7-20)18(2)28(36)33(4)5/h6-13,16,18H,14-15H2,1-5H3,(H2,29,30)(H,31,35)
InChIKeyWJHLRKLUVCVKFH-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.80
Rot. Bonds7

About N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 171090252) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID171090252
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC NameN-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2ccc(C(C)C(=O)N(C)C)cc2)c1
InChIInChI=1S/C28H32N6O2/c1-17-12-24-23(10-11-30-26(24)29)19(3)25(17)14-31-27(35)22-13-32-34(16-22)15-20-6-8-21(9-7-20)18(2)28(36)33(4)5/h6-13,16,18H,14-15H2,1-5H3,(H2,29,30)(H,31,35)
InChIKeyWJHLRKLUVCVKFH-UHFFFAOYSA-N
XLogP3.80
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(3-chloro-4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 171089743
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]methyl]pyrazole-4-carboxamide
CID 171089908
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 171089934
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-fluoro-1-benzofuran-2-yl)methyl]pyrazole-4-carboxamide
CID 171089600
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(6-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 171090532
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(5-ethylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 171090308
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(6-cyclopropyl-7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 171090434
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[(7-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 171089667
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120931
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-5-(aminomethyl)-1-benzylpyrazole-3-carboxamide
CID 171090309
1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]-N-[[5,7-dimethyl-1-(methylamino)isoquinolin-6-yl]methyl]pyrazole-4-carboxamide;ethane
CID 171090392
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-1-benzylpyrazole-4-carboxamide
CID 58081323

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide (CID 171090252) is N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cc2c(N)nccc2c(C)c1CNC(=O)c1cnn(Cc2ccc(C(C)C(=O)N(C)C)cc2)c1.
What is the InChIKey of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is WJHLRKLUVCVKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-17-12-24-23(10-11-30-26(24)29)19(3)25(17)14-31-27(35)22-13-32-34(16-22)15-20-6-8-21(9-7-20)18(2)28(36)33(4)5/h6-13,16,18H,14-15H2,1-5H3,(H2,29,30)(H,31,35).
What are the key properties of N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-1-[[4-[1-(dimethylamino)-1-oxopropan-2-yl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 171090252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).