4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline

C17H18N2 — CID 18689912

IUPAC4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
SMILESCN1C2C=C(c3cncc4ccccc34)CC1CC2
InChIInChI=1S/C17H18N2/c1-19-14-6-7-15(19)9-13(8-14)17-11-18-10-12-4-2-3-5-16(12)17/h2-5,8,10-11,14-15H,6-7,9H2,1H3
InChIKeyMCFLGGOLJBTRNV-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.48
Rot. Bonds1

About 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline

4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline (PubChem CID 18689912) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline.

Molecular Properties

Compound Name4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
PubChem CID18689912
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
SMILESCN1C2C=C(c3cncc4ccccc34)CC1CC2
InChIInChI=1S/C17H18N2/c1-19-14-6-7-15(19)9-13(8-14)17-11-18-10-12-4-2-3-5-16(12)17/h2-5,8,10-11,14-15H,6-7,9H2,1H3
InChIKeyMCFLGGOLJBTRNV-UHFFFAOYSA-N
XLogP3.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
The IUPAC name of 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline (CID 18689912) is 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline.
What is the SMILES notation for 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
The canonical SMILES for 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline is CN1C2C=C(c3cncc4ccccc34)CC1CC2.
What is the InChIKey of 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
The InChIKey is MCFLGGOLJBTRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-19-14-6-7-15(19)9-13(8-14)17-11-18-10-12-4-2-3-5-16(12)17/h2-5,8,10-11,14-15H,6-7,9H2,1H3.
What are the key properties of 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline has a molecular weight of 250.35 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline is sourced from PubChem (CID 18689912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).