1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide

C22H17N3O3 — CID 119044409

IUPAC1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cccc(OCc2cccnc2)c1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H17N3O3/c26-21-19-9-2-1-8-18(19)20(13-24-21)22(27)25-16-6-3-7-17(11-16)28-14-15-5-4-10-23-12-15/h1-13H,14H2,(H,24,26)(H,25,27)
InChIKeyIIPUOTSMXZUSSH-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.75
Rot. Bonds5

About 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide

1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide (PubChem CID 119044409) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide
PubChem CID119044409
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide
SMILESO=C(Nc1cccc(OCc2cccnc2)c1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H17N3O3/c26-21-19-9-2-1-8-18(19)20(13-24-21)22(27)25-16-6-3-7-17(11-16)28-14-15-5-4-10-23-12-15/h1-13H,14H2,(H,24,26)(H,25,27)
InChIKeyIIPUOTSMXZUSSH-UHFFFAOYSA-N
XLogP3.75
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-(3-phenylmethoxyphenyl)-1H-quinoline-3-carboxamide
CID 137464807
1-phenyl-3-pyridin-3-yl-N-[3-(pyridin-3-ylmethoxy)phenyl]pyrazole-4-carboxamide
CID 55804567
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
2-(4-phenylphenyl)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 52655964
3,4-diethoxy-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 60520684
2-amino-2-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846147
1-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]cyclopentane-1-carboxamide
CID 110899598
N-(6-phenylmethoxy-3-pyridinyl)-3-(pyridin-3-ylmethoxy)benzamide
CID 55880084
3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 55804939
2-methyl-3-(methylamino)-N-[3-(pyridin-3-ylmethoxy)phenyl]propanamide;dihydrochloride
CID 119846173
2-[(3-fluorophenyl)methoxy]-N-pyridin-3-ylbenzamide
CID 118911652
2-(cyclopropylmethylamino)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 119846170

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide?
The IUPAC name of 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide (CID 119044409) is 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide is O=C(Nc1cccc(OCc2cccnc2)c1)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide?
The InChIKey is IIPUOTSMXZUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-21-19-9-2-1-8-18(19)20(13-24-21)22(27)25-16-6-3-7-17(11-16)28-14-15-5-4-10-23-12-15/h1-13H,14H2,(H,24,26)(H,25,27).
What are the key properties of 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide?
1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[3-(pyridin-3-ylmethoxy)phenyl]-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 119044409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).