12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C23H28N4O — CID 46962397

IUPAC12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESC=CCOc1ccc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)cc1
InChIInChI=1S/C23H28N4O/c1-2-13-28-19-8-5-17(6-9-19)16-27-18-7-10-22(27)20-15-24-23(25-21(20)14-18)26-11-3-4-12-26/h2,5-6,8-9,15,18,22H,1,3-4,7,10-14,16H2
InChIKeyYYSMFMOPIHBDDI-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.90
Rot. Bonds6

About 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 46962397) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID46962397
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESC=CCOc1ccc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)cc1
InChIInChI=1S/C23H28N4O/c1-2-13-28-19-8-5-17(6-9-19)16-27-18-7-10-22(27)20-15-24-23(25-21(20)14-18)26-11-3-4-12-26/h2,5-6,8-9,15,18,22H,1,3-4,7,10-14,16H2
InChIKeyYYSMFMOPIHBDDI-UHFFFAOYSA-N
XLogP3.90
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 46962397) is 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is C=CCOc1ccc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)cc1.
What is the InChIKey of 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is YYSMFMOPIHBDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-2-13-28-19-8-5-17(6-9-19)16-27-18-7-10-22(27)20-15-24-23(25-21(20)14-18)26-11-3-4-12-26/h2,5-6,8-9,15,18,22H,1,3-4,7,10-14,16H2.
What are the key properties of 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 376.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-prop-2-enoxyphenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 46962397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).