4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline

C18H20N2 — CID 176950570

IUPAC4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)C(C)CN(c1cc(C)c3c(c1)N3)C2
InChIInChI=1S/C18H20N2/c1-11-4-5-14-10-20(9-13(3)16(14)6-11)15-7-12(2)18-17(8-15)19-18/h4-8,13,19H,9-10H2,1-3H3
InChIKeyOMHLKINCQATYHQ-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.48
Rot. Bonds1

About 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline

4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 176950570) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID176950570
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)C(C)CN(c1cc(C)c3c(c1)N3)C2
InChIInChI=1S/C18H20N2/c1-11-4-5-14-10-20(9-13(3)16(14)6-11)15-7-12(2)18-17(8-15)19-18/h4-8,13,19H,9-10H2,1-3H3
InChIKeyOMHLKINCQATYHQ-UHFFFAOYSA-N
XLogP4.48
TPSA25.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline (CID 176950570) is 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)C(C)CN(c1cc(C)c3c(c1)N3)C2.
What is the InChIKey of 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is OMHLKINCQATYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-11-4-5-14-10-20(9-13(3)16(14)6-11)15-7-12(2)18-17(8-15)19-18/h4-8,13,19H,9-10H2,1-3H3.
What are the key properties of 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline?
4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 264.37 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(5-methyl-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 176950570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).