3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

C21H22N4O3 — CID 146626710

IUPAC3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc2c(OCC3CCOCC3)nccc2c1
InChIInChI=1S/C21H22N4O3/c22-18-2-1-8-23-19(18)20(26)25-16-3-4-17-15(12-16)5-9-24-21(17)28-13-14-6-10-27-11-7-14/h1-5,8-9,12,14H,6-7,10-11,13,22H2,(H,25,26)
InChIKeyPXPQDDSCAUFWIF-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.27
Rot. Bonds5

About 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626710) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626710
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc2c(OCC3CCOCC3)nccc2c1
InChIInChI=1S/C21H22N4O3/c22-18-2-1-8-23-19(18)20(26)25-16-3-4-17-15(12-16)5-9-24-21(17)28-13-14-6-10-27-11-7-14/h1-5,8-9,12,14H,6-7,10-11,13,22H2,(H,25,26)
InChIKeyPXPQDDSCAUFWIF-UHFFFAOYSA-N
XLogP3.27
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]benzamide
CID 153496100
[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]carbamic acid
CID 146586192
3-amino-N-[8-(cyclohexylmethoxy)-1,7-naphthyridin-3-yl]pyridine-2-carboxamide;3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide;N-[8-(cyclohexylmethoxy)-1,7-naphthyridin-3-yl]-5-fluoropyridine-2-carboxamide;N-[8-(cyclohexylmethoxy)-1,7-naphthyridin-3-yl]pyridine-2-carboxamide;N-[1-(1,4-dioxan-2-ylmethoxy)isoquinolin-6-yl]-5-fluoropyridine-2-carboxamide;N-[1-(1,4-dioxan-2-ylmethoxy)isoquinolin-6-yl]-6-fluoropyridine-2-carboxamide
CID 158052375
3-amino-N-[1-(2-methyloxan-4-yl)oxyisoquinolin-6-yl]pyridine-2-carboxamide;3-amino-N-[1-[(4-methyloxolan-3-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide;3-hydroxy-N-[1-(2-methyloxan-4-yl)oxyisoquinolin-6-yl]pyridine-2-carboxamide;N-[1-(2-methyloxan-4-yl)oxyisoquinolin-6-yl]pyridine-2-carboxamide;N-[1-[(4-methyloxolan-3-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide
CID 165003024
N-[1-[(2-methyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide
CID 146626709
3-amino-N-[1-[(2,2-dimethyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide;3-amino-N-[1-[(1-methylcyclohexyl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide;N-[1-[(2,2-dimethyloxan-4-yl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide;3-hydroxy-N-[1-[(1-methylcyclohexyl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide;N-[1-[(1-methylcyclohexyl)methoxy]isoquinolin-6-yl]pyridine-2-carboxamide;N-[1-(2,2,5,5-tetramethyloxolan-3-yl)oxyisoquinolin-6-yl]pyridine-2-carboxamide
CID 165088811
N-[1-(cyclopentylmethoxy)isoquinolin-6-yl]-3,5-dimethylpyridine-2-carboxamide
CID 153496072
N-[8-(oxan-4-ylmethoxy)-1,7-naphthyridin-3-yl]pyridine-2-carboxamide
CID 146630003
3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
CID 146626671
N-[1-(cyclopentylmethoxy)isoquinolin-6-yl]-6-fluoropyridine-2-carboxamide
CID 158497148
5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
CID 146627147
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-2-carboxamide
CID 104740829

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (CID 146626710) is 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1ccc2c(OCC3CCOCC3)nccc2c1.
What is the InChIKey of 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is PXPQDDSCAUFWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-18-2-1-8-23-19(18)20(26)25-16-3-4-17-15(12-16)5-9-24-21(17)28-13-14-6-10-27-11-7-14/h1-5,8-9,12,14H,6-7,10-11,13,22H2,(H,25,26).
What are the key properties of 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).