[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid

C28H24N6O3 — CID 121470559

IUPAC[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid
SMILESNc1nccc2cc(CNC(=O)c3ccnc(Cc4ccc5nc(CNC(=O)O)ccc5c4)c3)ccc12
InChIInChI=1S/C28H24N6O3/c29-26-24-5-1-18(12-19(24)7-10-31-26)15-32-27(35)21-8-9-30-23(14-21)13-17-2-6-25-20(11-17)3-4-22(34-25)16-33-28(36)37/h1-12,14,33H,13,15-16H2,(H2,29,31)(H,32,35)(H,36,37)
InChIKeyNKLLSJIYOYCAIV-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.05
Rot. Bonds7

About [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid

[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid (PubChem CID 121470559) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid
PubChem CID121470559
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid
SMILESNc1nccc2cc(CNC(=O)c3ccnc(Cc4ccc5nc(CNC(=O)O)ccc5c4)c3)ccc12
InChIInChI=1S/C28H24N6O3/c29-26-24-5-1-18(12-19(24)7-10-31-26)15-32-27(35)21-8-9-30-23(14-21)13-17-2-6-25-20(11-17)3-4-22(34-25)16-33-28(36)37/h1-12,14,33H,13,15-16H2,(H2,29,31)(H,32,35)(H,36,37)
InChIKeyNKLLSJIYOYCAIV-UHFFFAOYSA-N
XLogP4.05
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-2-carboxamide
CID 118665212
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213018
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(6-methylsulfonylquinolin-3-yl)methyl]pyridine-4-carboxamide
CID 118665105
N-[[6-[(4-acetyl-2-pyridinyl)methyl]quinolin-2-yl]methyl]acetamide
CID 163929096
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 118220606
N-[(1-aminoisoquinolin-6-yl)methyl]-6-benzyl-5-chloropyridine-3-carboxamide
CID 167585958
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
bis(N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-1,2-benzoxazol-3-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 158432275
N-[(6-amino-4-methyl-3-pyridinyl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213222
N-[(3-amino-1-methylimidazo[1,5-a]pyridin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665326
N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665420
6-(methylaminomethyl)isoquinolin-1-amine
CID 139340899

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid?
The IUPAC name of [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid (CID 121470559) is [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid.
What is the SMILES notation for [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid?
The canonical SMILES for [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid is Nc1nccc2cc(CNC(=O)c3ccnc(Cc4ccc5nc(CNC(=O)O)ccc5c4)c3)ccc12.
What is the InChIKey of [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid?
The InChIKey is NKLLSJIYOYCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c29-26-24-5-1-18(12-19(24)7-10-31-26)15-32-27(35)21-8-9-30-23(14-21)13-17-2-6-25-20(11-17)3-4-22(34-25)16-33-28(36)37/h1-12,14,33H,13,15-16H2,(H2,29,31)(H,32,35)(H,36,37).
What are the key properties of [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid?
[6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid has a molecular weight of 492.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinolin-2-yl]methylcarbamic acid is sourced from PubChem (CID 121470559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).