11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C23H23N5 — CID 1441157

IUPAC11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(-c2cc3nc4c(c(NCCc5ccccn5)n3n2)CCC4)cc1
InChIInChI=1S/C23H23N5/c1-16-8-10-17(11-9-16)21-15-22-26-20-7-4-6-19(20)23(28(22)27-21)25-14-12-18-5-2-3-13-24-18/h2-3,5,8-11,13,15,25H,4,6-7,12,14H2,1H3
InChIKeyZHMADIJQLALACV-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.24
Rot. Bonds5

About 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 1441157) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID1441157
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(-c2cc3nc4c(c(NCCc5ccccn5)n3n2)CCC4)cc1
InChIInChI=1S/C23H23N5/c1-16-8-10-17(11-9-16)21-15-22-26-20-7-4-6-19(20)23(28(22)27-21)25-14-12-18-5-2-3-13-24-18/h2-3,5,8-11,13,15,25H,4,6-7,12,14H2,1H3
InChIKeyZHMADIJQLALACV-UHFFFAOYSA-N
XLogP4.24
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 1441157) is 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Cc1ccc(-c2cc3nc4c(c(NCCc5ccccn5)n3n2)CCC4)cc1.
What is the InChIKey of 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is ZHMADIJQLALACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-16-8-10-17(11-9-16)21-15-22-26-20-7-4-6-19(20)23(28(22)27-21)25-14-12-18-5-2-3-13-24-18/h2-3,5,8-11,13,15,25H,4,6-7,12,14H2,1H3.
What are the key properties of 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 369.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 1441157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).