[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone

C23H23Cl2N3O3 — CID 59996009

IUPAC[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cc(Cl)cc(Cl)c1)N(C(=O)c1cc(C)nn1C)CC2
InChIInChI=1S/C23H23Cl2N3O3/c1-13-7-19(27(2)26-13)23(29)28-6-5-14-10-18(30-3)12-20(31-4)21(14)22(28)15-8-16(24)11-17(25)9-15/h7-12,22H,5-6H2,1-4H3
InChIKeySMQATMJLRLLIHJ-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.84
Rot. Bonds4

About [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone

[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 59996009) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID59996009
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCOc1cc2c(c(OC)c1)C(c1cc(Cl)cc(Cl)c1)N(C(=O)c1cc(C)nn1C)CC2
InChIInChI=1S/C23H23Cl2N3O3/c1-13-7-19(27(2)26-13)23(29)28-6-5-14-10-18(30-3)12-20(31-4)21(14)22(28)15-8-16(24)11-17(25)9-15/h7-12,22H,5-6H2,1-4H3
InChIKeySMQATMJLRLLIHJ-UHFFFAOYSA-N
XLogP4.84
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone (CID 59996009) is [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone is COc1cc2c(c(OC)c1)C(c1cc(Cl)cc(Cl)c1)N(C(=O)c1cc(C)nn1C)CC2.
What is the InChIKey of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is SMQATMJLRLLIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-13-7-19(27(2)26-13)23(29)28-6-5-14-10-18(30-3)12-20(31-4)21(14)22(28)15-8-16(24)11-17(25)9-15/h7-12,22H,5-6H2,1-4H3.
What are the key properties of [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 460.36 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 59996009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).