2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H15ClN2O2 — CID 104559402

IUPAC2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(Cc1ccncc1Cl)C2
InChIInChI=1S/C16H15ClN2O2/c17-15-8-18-6-4-12(15)10-19-7-5-13-11(9-19)2-1-3-14(13)16(20)21/h1-4,6,8H,5,7,9-10H2,(H,20,21)
InChIKeyNKZJIMBYCPPZME-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.99
Rot. Bonds3

About 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559402) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559402
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(Cc1ccncc1Cl)C2
InChIInChI=1S/C16H15ClN2O2/c17-15-8-18-6-4-12(15)10-19-7-5-13-11(9-19)2-1-3-14(13)16(20)21/h1-4,6,8H,5,7,9-10H2,(H,20,21)
InChIKeyNKZJIMBYCPPZME-UHFFFAOYSA-N
XLogP2.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559402) is 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(Cc1ccncc1Cl)C2.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is NKZJIMBYCPPZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-15-8-18-6-4-12(15)10-19-7-5-13-11(9-19)2-1-3-14(13)16(20)21/h1-4,6,8H,5,7,9-10H2,(H,20,21).
What are the key properties of 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 302.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).