4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline

C28H27N — CID 170221089

IUPAC4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline
SMILESCc1cc2c(c(-c3ncc(C)c4ccc(CC(C)C)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C28H27N/c1-17(2)11-20-9-10-22-19(4)16-29-28(27(22)14-20)26-13-18(3)12-24-23-8-6-5-7-21(23)15-25(24)26/h5-10,12-14,16-17H,11,15H2,1-4H3
InChIKeyNGRSMXIGOCTYKE-UHFFFAOYSA-N
MW377.53 g/mol
LogP7.29
Rot. Bonds3

About 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline

4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline (PubChem CID 170221089) has the molecular formula C28H27N and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline.

Molecular Properties

Compound Name4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline
PubChem CID170221089
Molecular FormulaC28H27N
Molecular Weight377.53 g/mol
Exact Mass377.21
IUPAC Name4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline
SMILESCc1cc2c(c(-c3ncc(C)c4ccc(CC(C)C)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C28H27N/c1-17(2)11-20-9-10-22-19(4)16-29-28(27(22)14-20)26-13-18(3)12-24-23-8-6-5-7-21(23)15-25(24)26/h5-10,12-14,16-17H,11,15H2,1-4H3
InChIKeyNGRSMXIGOCTYKE-UHFFFAOYSA-N
XLogP7.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline?
The IUPAC name of 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline (CID 170221089) is 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline.
What is the SMILES notation for 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline?
The canonical SMILES for 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline is Cc1cc2c(c(-c3ncc(C)c4ccc(CC(C)C)cc34)c1)Cc1ccccc1-2.
What is the InChIKey of 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline?
The InChIKey is NGRSMXIGOCTYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N/c1-17(2)11-20-9-10-22-19(4)16-29-28(27(22)14-20)26-13-18(3)12-24-23-8-6-5-7-21(23)15-25(24)26/h5-10,12-14,16-17H,11,15H2,1-4H3.
What are the key properties of 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline?
4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline has a molecular weight of 377.53 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline is sourced from PubChem (CID 170221089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).