4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H20N6O — CID 17198719

IUPAC4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(CCN4CCCCC4)ccc3n2n1
InChIInChI=1S/C16H20N6O/c1-12-18-16-17-11-13-14(22(16)19-12)5-8-21(15(13)23)10-9-20-6-3-2-4-7-20/h5,8,11H,2-4,6-7,9-10H2,1H3
InChIKeyVYGPWEQLGKKAKP-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.23
Rot. Bonds3

About 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 17198719) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID17198719
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(CCN4CCCCC4)ccc3n2n1
InChIInChI=1S/C16H20N6O/c1-12-18-16-17-11-13-14(22(16)19-12)5-8-21(15(13)23)10-9-20-6-3-2-4-7-20/h5,8,11H,2-4,6-7,9-10H2,1H3
InChIKeyVYGPWEQLGKKAKP-UHFFFAOYSA-N
XLogP1.23
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 17198719) is 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncc3c(=O)n(CCN4CCCCC4)ccc3n2n1.
What is the InChIKey of 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is VYGPWEQLGKKAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-12-18-16-17-11-13-14(22(16)19-12)5-8-21(15(13)23)10-9-20-6-3-2-4-7-20/h5,8,11H,2-4,6-7,9-10H2,1H3.
What are the key properties of 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 312.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-(2-piperidin-1-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 17198719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).