5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C23H25N5O — CID 167213260

IUPAC5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccncc2)C1
InChIInChI=1S/C23H25N5O/c1-17-4-2-3-5-19(17)15-27-12-13-28-21-8-11-26(14-18-6-9-24-10-7-18)16-20(21)22(29)25-23(27)28/h2-7,9-10H,8,11-16H2,1H3
InChIKeyHDBCILZPXZSSST-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.53
Rot. Bonds4

About 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 167213260) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID167213260
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccncc2)C1
InChIInChI=1S/C23H25N5O/c1-17-4-2-3-5-19(17)15-27-12-13-28-21-8-11-26(14-18-6-9-24-10-7-18)16-20(21)22(29)25-23(27)28/h2-7,9-10H,8,11-16H2,1H3
InChIKeyHDBCILZPXZSSST-UHFFFAOYSA-N
XLogP2.53
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 167213260) is 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccncc2)C1.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is HDBCILZPXZSSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-17-4-2-3-5-19(17)15-27-12-13-28-21-8-11-26(14-18-6-9-24-10-7-18)16-20(21)22(29)25-23(27)28/h2-7,9-10H,8,11-16H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 387.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-11-(pyridin-4-ylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 167213260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).