7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline

C28H35N — CID 129309698

IUPAC7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline
SMILESCC12CCC3C=C4CCCCC4CCC3C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H35N/c1-28-14-12-22-16-21-5-3-2-4-19(21)8-9-25(22)27(28)11-10-26(28)23-7-6-20-13-15-29-18-24(20)17-23/h6-7,13,15-19,22,25-27H,2-5,8-12,14H2,1H3
InChIKeyRSVOEHZUCNBVAK-UHFFFAOYSA-N
MW385.60 g/mol
LogP7.67
Rot. Bonds1

About 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline

7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline (PubChem CID 129309698) has the molecular formula C28H35N and a molecular weight of 385.60 g/mol. Its IUPAC name is 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline.

Molecular Properties

Compound Name7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline
PubChem CID129309698
Molecular FormulaC28H35N
Molecular Weight385.60 g/mol
Exact Mass385.28
IUPAC Name7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline
SMILESCC12CCC3C=C4CCCCC4CCC3C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C28H35N/c1-28-14-12-22-16-21-5-3-2-4-19(21)8-9-25(22)27(28)11-10-26(28)23-7-6-20-13-15-29-18-24(20)17-23/h6-7,13,15-19,22,25-27H,2-5,8-12,14H2,1H3
InChIKeyRSVOEHZUCNBVAK-UHFFFAOYSA-N
XLogP7.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline?
The IUPAC name of 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline (CID 129309698) is 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline.
What is the SMILES notation for 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline?
The canonical SMILES for 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline is CC12CCC3C=C4CCCCC4CCC3C1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline?
The InChIKey is RSVOEHZUCNBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N/c1-28-14-12-22-16-21-5-3-2-4-19(21)8-9-25(22)27(28)11-10-26(28)23-7-6-20-13-15-29-18-24(20)17-23/h6-7,13,15-19,22,25-27H,2-5,8-12,14H2,1H3.
What are the key properties of 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline?
7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline has a molecular weight of 385.60 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline is sourced from PubChem (CID 129309698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).