11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C20H19N5O — CID 50800649

IUPAC11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(CNc2c3c(nc4nc(-c5ccco5)nn24)CCC3)cc1
InChIInChI=1S/C20H19N5O/c1-13-7-9-14(10-8-13)12-21-19-15-4-2-5-16(15)22-20-23-18(24-25(19)20)17-6-3-11-26-17/h3,6-11,21H,2,4-5,12H2,1H3
InChIKeyQLTHPOUBPNGLCZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.79
Rot. Bonds4

About 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800649) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800649
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(CNc2c3c(nc4nc(-c5ccco5)nn24)CCC3)cc1
InChIInChI=1S/C20H19N5O/c1-13-7-9-14(10-8-13)12-21-19-15-4-2-5-16(15)22-20-23-18(24-25(19)20)17-6-3-11-26-17/h3,6-11,21H,2,4-5,12H2,1H3
InChIKeyQLTHPOUBPNGLCZ-UHFFFAOYSA-N
XLogP3.79
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800649) is 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Cc1ccc(CNc2c3c(nc4nc(-c5ccco5)nn24)CCC3)cc1.
What is the InChIKey of 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is QLTHPOUBPNGLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-13-7-9-14(10-8-13)12-21-19-15-4-2-5-16(15)22-20-23-18(24-25(19)20)17-6-3-11-26-17/h3,6-11,21H,2,4-5,12H2,1H3.
What are the key properties of 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 345.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).