2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C17H17ClN2O — CID 174310486

IUPAC2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C17H17ClN2O/c18-16-4-2-1-3-15(16)11-20-8-7-12-9-13(17(19)21)5-6-14(12)10-20/h1-6,9H,7-8,10-11H2,(H2,19,21)
InChIKeyIYMZONKXCVPCOE-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.00
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 174310486) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID174310486
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCN(Cc1ccccc1Cl)C2
InChIInChI=1S/C17H17ClN2O/c18-16-4-2-1-3-15(16)11-20-8-7-12-9-13(17(19)21)5-6-14(12)10-20/h1-6,9H,7-8,10-11H2,(H2,19,21)
InChIKeyIYMZONKXCVPCOE-UHFFFAOYSA-N
XLogP3.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 174310486) is 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is NC(=O)c1ccc2c(c1)CCN(Cc1ccccc1Cl)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is IYMZONKXCVPCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-16-4-2-1-3-15(16)11-20-8-7-12-9-13(17(19)21)5-6-14(12)10-20/h1-6,9H,7-8,10-11H2,(H2,19,21).
What are the key properties of 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 300.79 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 174310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).