6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline

C24H27N — CID 155639325

IUPAC6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
SMILES[2H]c1cc2cc(C3CCCC3)ccc2c(-c2cc(C)cc(C(C)C)c2)n1
InChIInChI=1S/C24H27N/c1-16(2)21-12-17(3)13-22(15-21)24-23-9-8-19(18-6-4-5-7-18)14-20(23)10-11-25-24/h8-16,18H,4-7H2,1-3H3/i11D
InChIKeyUBLFMKCPIAZUFQ-WORMITQPSA-N
MW330.49 g/mol
LogP6.99
Rot. Bonds3

About 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline

6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline (PubChem CID 155639325) has the molecular formula C24H27N and a molecular weight of 330.49 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline.

Molecular Properties

Compound Name6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
PubChem CID155639325
Molecular FormulaC24H27N
Molecular Weight330.49 g/mol
Exact Mass330.22
IUPAC Name6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
SMILES[2H]c1cc2cc(C3CCCC3)ccc2c(-c2cc(C)cc(C(C)C)c2)n1
InChIInChI=1S/C24H27N/c1-16(2)21-12-17(3)13-22(15-21)24-23-9-8-19(18-6-4-5-7-18)14-20(23)10-11-25-24/h8-16,18H,4-7H2,1-3H3/i11D
InChIKeyUBLFMKCPIAZUFQ-WORMITQPSA-N
XLogP6.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline?
The IUPAC name of 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline (CID 155639325) is 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline.
What is the SMILES notation for 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline?
The canonical SMILES for 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline is [2H]c1cc2cc(C3CCCC3)ccc2c(-c2cc(C)cc(C(C)C)c2)n1.
What is the InChIKey of 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline?
The InChIKey is UBLFMKCPIAZUFQ-WORMITQPSA-N. The full InChI is InChI=1S/C24H27N/c1-16(2)21-12-17(3)13-22(15-21)24-23-9-8-19(18-6-4-5-7-18)14-20(23)10-11-25-24/h8-16,18H,4-7H2,1-3H3/i11D.
What are the key properties of 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline?
6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline has a molecular weight of 330.49 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline is sourced from PubChem (CID 155639325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).