N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide

C29H32N6O2 — CID 121393210

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCN(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)CC2)cc1
InChIInChI=1S/C29H32N6O2/c1-37-26-5-2-21(3-6-26)19-34-10-12-35(13-11-34)20-23-15-25(18-31-16-23)29(36)33-17-22-4-7-27-24(14-22)8-9-32-28(27)30/h2-9,14-16,18H,10-13,17,19-20H2,1H3,(H2,30,32)(H,33,36)
InChIKeyQDIVAMSJIHQKTJ-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.47
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 121393210) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
PubChem CID121393210
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCN(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)CC2)cc1
InChIInChI=1S/C29H32N6O2/c1-37-26-5-2-21(3-6-26)19-34-10-12-35(13-11-34)20-23-15-25(18-31-16-23)29(36)33-17-22-4-7-27-24(14-22)8-9-32-28(27)30/h2-9,14-16,18H,10-13,17,19-20H2,1H3,(H2,30,32)(H,33,36)
InChIKeyQDIVAMSJIHQKTJ-UHFFFAOYSA-N
XLogP3.47
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393176
N-[(1-aminoisoquinolin-6-yl)methyl]-5-(2-methoxyphenyl)pyridine-3-carboxamide;methane
CID 167652755
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[2-(3-methylpyrrolidin-1-yl)-4-pyridinyl]methyl]pyridine-3-carboxamide
CID 121393220
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 110851643
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]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate
CID 139341030
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)thiophene-2-carboxamide;methane
CID 167652660
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]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 86344933
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[4-(dimethylamino)anilino]pyridine-3-carboxamide
CID 165160029

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide (CID 121393210) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide is COc1ccc(CN2CCN(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)CC2)cc1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is QDIVAMSJIHQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-37-26-5-2-21(3-6-26)19-34-10-12-35(13-11-34)20-23-15-25(18-31-16-23)29(36)33-17-22-4-7-27-24(14-22)8-9-32-28(27)30/h2-9,14-16,18H,10-13,17,19-20H2,1H3,(H2,30,32)(H,33,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121393210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).