N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide

C18H15ClN2O2 — CID 140640706

IUPACN-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide
SMILESCOc1ccc2c(Cl)ncc(CNC(=O)c3ccccc3)c2c1
InChIInChI=1S/C18H15ClN2O2/c1-23-14-7-8-15-16(9-14)13(10-20-17(15)19)11-21-18(22)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22)
InChIKeyOPFCDYOTJDNMMR-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.83
Rot. Bonds4

About N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide

N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide (PubChem CID 140640706) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide
PubChem CID140640706
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC NameN-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide
SMILESCOc1ccc2c(Cl)ncc(CNC(=O)c3ccccc3)c2c1
InChIInChI=1S/C18H15ClN2O2/c1-23-14-7-8-15-16(9-14)13(10-20-17(15)19)11-21-18(22)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22)
InChIKeyOPFCDYOTJDNMMR-UHFFFAOYSA-N
XLogP3.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ave-0118
CID 9811357
Biarylether amide quinoline, 4i
CID 44472997
3-[3-(8-Chloro-3-methylquinolin-4-yl)phenoxy]-N-ethylbenzamide
CID 44472998
Biarylether amide quinoline, 4k
CID 44472999
[4-[(3,5-dichloro-4-pyridinyl)methyl]-7-methoxy-1H-phthalazin-2-yl]-phenylmethanone
CID 18381613
n-(4-Chlorophenyl)-6-(4-pyridinyloxy)-1-naphthalenecarboxamide
CID 24824043
5-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060902
N-(3,5-dichloro-4-pyridinyl)-3-ethyl-8-methoxyquinoline-5-carboxamide
CID 44288428
4-(2-chloro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 87481281
2-(3-chlorophenyl)-N-(7-fluoro-6-methoxyisoquinolin-4-yl)acetamide
CID 169408327
2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide
CID 154872713
3''-Methoxy-biphenyl-4-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 14570080

Frequently Asked Questions

What is the IUPAC name of N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide?
The IUPAC name of N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide (CID 140640706) is N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide?
The canonical SMILES for N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide is COc1ccc2c(Cl)ncc(CNC(=O)c3ccccc3)c2c1.
What is the InChIKey of N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide?
The InChIKey is OPFCDYOTJDNMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-23-14-7-8-15-16(9-14)13(10-20-17(15)19)11-21-18(22)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide?
N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide has a molecular weight of 326.78 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 140640706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).