N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide

C28H26N6O — CID 121393180

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1cnn(Cc2ccc(CN(Cc3ccc4c(N)nccc4c3)C(=O)c3cccnc3)cc2)c1
InChIInChI=1S/C28H26N6O/c1-20-14-32-34(16-20)19-22-6-4-21(5-7-22)17-33(28(35)25-3-2-11-30-15-25)18-23-8-9-26-24(13-23)10-12-31-27(26)29/h2-16H,17-19H2,1H3,(H2,29,31)
InChIKeyBBROGNDHPSDVRH-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.61
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 121393180) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID121393180
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1cnn(Cc2ccc(CN(Cc3ccc4c(N)nccc4c3)C(=O)c3cccnc3)cc2)c1
InChIInChI=1S/C28H26N6O/c1-20-14-32-34(16-20)19-22-6-4-21(5-7-22)17-33(28(35)25-3-2-11-30-15-25)18-23-8-9-26-24(13-23)10-12-31-27(26)29/h2-16H,17-19H2,1H3,(H2,29,31)
InChIKeyBBROGNDHPSDVRH-UHFFFAOYSA-N
XLogP4.61
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(1-aminoisoquinolin-6-yl)methyl]-3,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120929
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
6-[[4-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1H-pyridazin-2-yl]methyl]isoquinolin-1-amine
CID 141446122
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86344933
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-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 140710998
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 1453703
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 121393180) is N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide is Cc1cnn(Cc2ccc(CN(Cc3ccc4c(N)nccc4c3)C(=O)c3cccnc3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is BBROGNDHPSDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-20-14-32-34(16-20)19-22-6-4-21(5-7-22)17-33(28(35)25-3-2-11-30-15-25)18-23-8-9-26-24(13-23)10-12-31-27(26)29/h2-16H,17-19H2,1H3,(H2,29,31).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).