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

C29H32N6O2 — CID 121393176

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cccc(CN2CCN(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)CC2)c1
InChIInChI=1S/C29H32N6O2/c1-37-26-4-2-3-22(15-26)19-34-9-11-35(12-10-34)20-23-14-25(18-31-16-23)29(36)33-17-21-5-6-27-24(13-21)7-8-32-28(27)30/h2-8,13-16,18H,9-12,17,19-20H2,1H3,(H2,30,32)(H,33,36)
InChIKeyZCPQVTBQVQZWBJ-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.47
Rot. Bonds8

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

N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 121393176) 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-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
PubChem CID121393176
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cccc(CN2CCN(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)CC2)c1
InChIInChI=1S/C29H32N6O2/c1-37-26-4-2-3-22(15-26)19-34-9-11-35(12-10-34)20-23-14-25(18-31-16-23)29(36)33-17-21-5-6-27-24(13-21)7-8-32-28(27)30/h2-8,13-16,18H,9-12,17,19-20H2,1H3,(H2,30,32)(H,33,36)
InChIKeyZCPQVTBQVQZWBJ-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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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide (CID 121393176) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide is COc1cccc(CN2CCN(Cc3cncc(C(=O)NCc4ccc5c(N)nccc5c4)c3)CC2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is ZCPQVTBQVQZWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-37-26-4-2-3-22(15-26)19-34-9-11-35(12-10-34)20-23-14-25(18-31-16-23)29(36)33-17-21-5-6-27-24(13-21)7-8-32-28(27)30/h2-8,13-16,18H,9-12,17,19-20H2,1H3,(H2,30,32)(H,33,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-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-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121393176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).