6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline

C24H29N — CID 146431923

IUPAC6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline
SMILESCCC(C)c1cc2ccnc(-c3cc(C)cc(C)c3)c2cc1C(C)C
InChIInChI=1S/C24H29N/c1-7-18(6)22-13-19-8-9-25-24(23(19)14-21(22)15(2)3)20-11-16(4)10-17(5)12-20/h8-15,18H,7H2,1-6H3
InChIKeyAPPIZAJPGOEPLY-UHFFFAOYSA-N
MW331.50 g/mol
LogP7.16
Rot. Bonds4

About 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline

6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline (PubChem CID 146431923) has the molecular formula C24H29N and a molecular weight of 331.50 g/mol. Its IUPAC name is 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline.

Molecular Properties

Compound Name6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline
PubChem CID146431923
Molecular FormulaC24H29N
Molecular Weight331.50 g/mol
Exact Mass331.23
IUPAC Name6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline
SMILESCCC(C)c1cc2ccnc(-c3cc(C)cc(C)c3)c2cc1C(C)C
InChIInChI=1S/C24H29N/c1-7-18(6)22-13-19-8-9-25-24(23(19)14-21(22)15(2)3)20-11-16(4)10-17(5)12-20/h8-15,18H,7H2,1-6H3
InChIKeyAPPIZAJPGOEPLY-UHFFFAOYSA-N
XLogP7.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
The IUPAC name of 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline (CID 146431923) is 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline.
What is the SMILES notation for 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
The canonical SMILES for 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline is CCC(C)c1cc2ccnc(-c3cc(C)cc(C)c3)c2cc1C(C)C.
What is the InChIKey of 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
The InChIKey is APPIZAJPGOEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N/c1-7-18(6)22-13-19-8-9-25-24(23(19)14-21(22)15(2)3)20-11-16(4)10-17(5)12-20/h8-15,18H,7H2,1-6H3.
What are the key properties of 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline has a molecular weight of 331.50 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline is sourced from PubChem (CID 146431923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).