2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

C17H16ClNO2 — CID 130319222

IUPAC2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
SMILESCOc1ccc(N2CCc3ccc(C=O)cc3C2)c(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-21-15-4-5-17(16(18)9-15)19-7-6-13-3-2-12(11-20)8-14(13)10-19/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyXOBYZJCBFLPEFC-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde

2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (PubChem CID 130319222) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
PubChem CID130319222
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
SMILESCOc1ccc(N2CCc3ccc(C=O)cc3C2)c(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-21-15-4-5-17(16(18)9-15)19-7-6-13-3-2-12(11-20)8-14(13)10-19/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyXOBYZJCBFLPEFC-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,4-dichlorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 69473036
6-methoxy-2-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 69472084
2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
CID 145068716
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133456811
4-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 11507918
7-methoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 57042717
3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
CID 81146146
4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
CID 122625900
6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 151735718
7-methoxy-2-(6-piperidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 133298817

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde (CID 130319222) is 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is COc1ccc(N2CCc3ccc(C=O)cc3C2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
The InChIKey is XOBYZJCBFLPEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-21-15-4-5-17(16(18)9-15)19-7-6-13-3-2-12(11-20)8-14(13)10-19/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde?
2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde has a molecular weight of 301.77 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde is sourced from PubChem (CID 130319222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).