1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide

C16H13ClN2O2 — CID 61216465

IUPAC1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(Cc1ccoc1)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H13ClN2O2/c1-19(9-11-6-7-21-10-11)16(20)14-8-12-4-2-3-5-13(12)15(17)18-14/h2-8,10H,9H2,1H3
InChIKeyQQXYKBATKOYABK-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.75
Rot. Bonds3

About 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide

1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide (PubChem CID 61216465) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide
PubChem CID61216465
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(Cc1ccoc1)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H13ClN2O2/c1-19(9-11-6-7-21-10-11)16(20)14-8-12-4-2-3-5-13(12)15(17)18-14/h2-8,10H,9H2,1H3
InChIKeyQQXYKBATKOYABK-UHFFFAOYSA-N
XLogP3.75
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(furan-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107252485
1-chloro-N-(3-hydroxybutyl)-N-methylisoquinoline-3-carboxamide
CID 115747963
2-chloro-N-(furan-3-ylmethyl)-N-methylfuran-3-carboxamide
CID 106686601
2-chloro-5-fluoro-N-(furan-3-ylmethyl)-N-methylpyridine-3-carboxamide
CID 114034200
1-chloro-N-cyclobutyl-N-methylisoquinoline-3-carboxamide
CID 115649159
N-(furan-3-ylmethyl)-N-methylthiophene-2-carboxamide
CID 61151068
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
CID 43343375
1-(furan-3-ylmethyl)-3-hydroxy-1-methylurea
CID 54330793
N-(furan-3-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 61151195
N-(furan-3-ylmethyl)-3-hydroxy-N-methylpyridine-2-carboxamide
CID 61422868
N-(furan-3-ylmethyl)-N,4-dimethylbenzamide
CID 110868919
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide (CID 61216465) is 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide is CN(Cc1ccoc1)C(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide?
The InChIKey is QQXYKBATKOYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-19(9-11-6-7-21-10-11)16(20)14-8-12-4-2-3-5-13(12)15(17)18-14/h2-8,10H,9H2,1H3.
What are the key properties of 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide?
1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 300.75 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(furan-3-ylmethyl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 61216465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).