5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline

C24H27NO — CID 153460499

IUPAC5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2cnc(Oc3ccccc3)cc2c1C1CCCCC1
InChIInChI=1S/C24H27NO/c1-17(2)21-14-13-19-16-25-23(26-20-11-7-4-8-12-20)15-22(19)24(21)18-9-5-3-6-10-18/h4,7-8,11-18H,3,5-6,9-10H2,1-2H3
InChIKeyQTNQKFVWZLDJIG-UHFFFAOYSA-N
MW345.49 g/mol
LogP7.20
Rot. Bonds4

About 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline

5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline (PubChem CID 153460499) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Name5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline
PubChem CID153460499
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline
SMILESCC(C)c1ccc2cnc(Oc3ccccc3)cc2c1C1CCCCC1
InChIInChI=1S/C24H27NO/c1-17(2)21-14-13-19-16-25-23(26-20-11-7-4-8-12-20)15-22(19)24(21)18-9-5-3-6-10-18/h4,7-8,11-18H,3,5-6,9-10H2,1-2H3
InChIKeyQTNQKFVWZLDJIG-UHFFFAOYSA-N
XLogP7.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline?
The IUPAC name of 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline (CID 153460499) is 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline.
What is the SMILES notation for 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline?
The canonical SMILES for 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline is CC(C)c1ccc2cnc(Oc3ccccc3)cc2c1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline?
The InChIKey is QTNQKFVWZLDJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-17(2)21-14-13-19-16-25-23(26-20-11-7-4-8-12-20)15-22(19)24(21)18-9-5-3-6-10-18/h4,7-8,11-18H,3,5-6,9-10H2,1-2H3.
What are the key properties of 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline?
5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline has a molecular weight of 345.49 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-phenoxy-6-propan-2-ylisoquinoline is sourced from PubChem (CID 153460499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).