6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline

C24H27N — CID 177065423

IUPAC6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline
SMILES[2H]c1nc(-c2cc(C)cc(C)c2[2H])c2cc(C)c(CC3CCCC3)cc2c1[2H]
InChIInChI=1S/C24H27N/c1-16-10-17(2)12-22(11-16)24-23-13-18(3)21(14-19-6-4-5-7-19)15-20(23)8-9-25-24/h8-13,15,19H,4-7,14H2,1-3H3/i8D,9D,11D
InChIKeyNADMRLNUMPINPH-VXODUFNLSA-N
MW332.51 g/mol
LogP6.56
Rot. Bonds3

About 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline

6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline (PubChem CID 177065423) has the molecular formula C24H27N and a molecular weight of 332.51 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline
PubChem CID177065423
Molecular FormulaC24H27N
Molecular Weight332.51 g/mol
Exact Mass332.23
IUPAC Name6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline
SMILES[2H]c1nc(-c2cc(C)cc(C)c2[2H])c2cc(C)c(CC3CCCC3)cc2c1[2H]
InChIInChI=1S/C24H27N/c1-16-10-17(2)12-22(11-16)24-23-13-18(3)21(14-19-6-4-5-7-19)15-20(23)8-9-25-24/h8-13,15,19H,4-7,14H2,1-3H3/i8D,9D,11D
InChIKeyNADMRLNUMPINPH-VXODUFNLSA-N
XLogP6.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline with MolForge

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Related Compounds

6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline
CID 159096186
bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-7-methylisoquinoline);(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459188
1,4-bis(cyclohexylmethyl)-2,5-dimethylbenzene
CID 59821631
6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 167260804
4-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)-6-methylquinoline
CID 167260845
5-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)quinoline
CID 138464224
3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline
CID 158307061
1,4-bis(cyclohexylmethyl)-2-methylbenzene
CID 154475769
2-(cyclohexylmethyl)-4,6-dimethylphenol
CID 15094976
carbanide;bis(1-(cyclopentylmethyl)-3,5-dimethylbenzene);dichlorozirconium(2+)
CID 162285999
bis(6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459146
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(cyclopentylmethyl)-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459309

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline?
The IUPAC name of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline (CID 177065423) is 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline.
What is the SMILES notation for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline?
The canonical SMILES for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline is [2H]c1nc(-c2cc(C)cc(C)c2[2H])c2cc(C)c(CC3CCCC3)cc2c1[2H].
What is the InChIKey of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline?
The InChIKey is NADMRLNUMPINPH-VXODUFNLSA-N. The full InChI is InChI=1S/C24H27N/c1-16-10-17(2)12-22(11-16)24-23-13-18(3)21(14-19-6-4-5-7-19)15-20(23)8-9-25-24/h8-13,15,19H,4-7,14H2,1-3H3/i8D,9D,11D.
What are the key properties of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline?
6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline has a molecular weight of 332.51 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline is sourced from PubChem (CID 177065423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).