7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline

C34H37N — CID 170221180

IUPAC7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline
SMILESCc1cc2c(c(-c3nccc4c(CC(C)C)cc(C5CCC(C)(C)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C34H37N/c1-21(2)14-26-17-25(24-10-12-34(4,5)20-24)19-32-28(26)11-13-35-33(32)31-16-22(3)15-29-27-9-7-6-8-23(27)18-30(29)31/h6-9,11,13,15-17,19,21,24H,10,12,14,18,20H2,1-5H3
InChIKeyXBKKIWLKESEXAZ-UHFFFAOYSA-N
MW459.68 g/mol
LogP9.27
Rot. Bonds4

About 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline

7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline (PubChem CID 170221180) has the molecular formula C34H37N and a molecular weight of 459.68 g/mol. Its IUPAC name is 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline.

Molecular Properties

Compound Name7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline
PubChem CID170221180
Molecular FormulaC34H37N
Molecular Weight459.68 g/mol
Exact Mass459.29
IUPAC Name7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline
SMILESCc1cc2c(c(-c3nccc4c(CC(C)C)cc(C5CCC(C)(C)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C34H37N/c1-21(2)14-26-17-25(24-10-12-34(4,5)20-24)19-32-28(26)11-13-35-33(32)31-16-22(3)15-29-27-9-7-6-8-23(27)18-30(29)31/h6-9,11,13,15-17,19,21,24H,10,12,14,18,20H2,1-5H3
InChIKeyXBKKIWLKESEXAZ-UHFFFAOYSA-N
XLogP9.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline?
The IUPAC name of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline (CID 170221180) is 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline.
What is the SMILES notation for 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline?
The canonical SMILES for 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline is Cc1cc2c(c(-c3nccc4c(CC(C)C)cc(C5CCC(C)(C)C5)cc34)c1)Cc1ccccc1-2.
What is the InChIKey of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline?
The InChIKey is XBKKIWLKESEXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N/c1-21(2)14-26-17-25(24-10-12-34(4,5)20-24)19-32-28(26)11-13-35-33(32)31-16-22(3)15-29-27-9-7-6-8-23(27)18-30(29)31/h6-9,11,13,15-17,19,21,24H,10,12,14,18,20H2,1-5H3.
What are the key properties of 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline?
7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline has a molecular weight of 459.68 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline is sourced from PubChem (CID 170221180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).