3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

C35H37N — CID 170221187

IUPAC3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3nc(C4CCCC4)cc4ccc(C5CCC(C)(C)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C35H37N/c1-22-16-30-28-11-7-6-10-25(28)19-31(30)32(17-22)34-29-18-24(27-14-15-35(2,3)21-27)12-13-26(29)20-33(36-34)23-8-4-5-9-23/h6-7,10-13,16-18,20,23,27H,4-5,8-9,14-15,19,21H2,1-3H3
InChIKeyPEZLKLVDUBXXAY-UHFFFAOYSA-N
MW471.69 g/mol
LogP9.73
Rot. Bonds3

About 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (PubChem CID 170221187) has the molecular formula C35H37N and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.

Molecular Properties

Compound Name3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
PubChem CID170221187
Molecular FormulaC35H37N
Molecular Weight471.69 g/mol
Exact Mass471.29
IUPAC Name3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3nc(C4CCCC4)cc4ccc(C5CCC(C)(C)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C35H37N/c1-22-16-30-28-11-7-6-10-25(28)19-31(30)32(17-22)34-29-18-24(27-14-15-35(2,3)21-27)12-13-26(29)20-33(36-34)23-8-4-5-9-23/h6-7,10-13,16-18,20,23,27H,4-5,8-9,14-15,19,21H2,1-3H3
InChIKeyPEZLKLVDUBXXAY-UHFFFAOYSA-N
XLogP9.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The IUPAC name of 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (CID 170221187) is 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.
What is the SMILES notation for 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The canonical SMILES for 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is Cc1cc2c(c(-c3nc(C4CCCC4)cc4ccc(C5CCC(C)(C)C5)cc34)c1)Cc1ccccc1-2.
What is the InChIKey of 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The InChIKey is PEZLKLVDUBXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N/c1-22-16-30-28-11-7-6-10-25(28)19-31(30)32(17-22)34-29-18-24(27-14-15-35(2,3)21-27)12-13-26(29)20-33(36-34)23-8-4-5-9-23/h6-7,10-13,16-18,20,23,27H,4-5,8-9,14-15,19,21H2,1-3H3.
What are the key properties of 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline has a molecular weight of 471.69 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is sourced from PubChem (CID 170221187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).