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

C16H20N6O2 — CID 17198722

IUPAC4-methyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(CCCN4CCOCC4)ccc3n2n1
InChIInChI=1S/C16H20N6O2/c1-12-18-16-17-11-13-14(22(16)19-12)3-6-21(15(13)23)5-2-4-20-7-9-24-10-8-20/h3,6,11H,2,4-5,7-10H2,1H3
InChIKeyOMZNCZSRKQLXAD-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.47
Rot. Bonds4

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

4-methyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 17198722) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-methyl-11-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID17198722
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name4-methyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(CCCN4CCOCC4)ccc3n2n1
InChIInChI=1S/C16H20N6O2/c1-12-18-16-17-11-13-14(22(16)19-12)3-6-21(15(13)23)5-2-4-20-7-9-24-10-8-20/h3,6,11H,2,4-5,7-10H2,1H3
InChIKeyOMZNCZSRKQLXAD-UHFFFAOYSA-N
XLogP0.47
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-11-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 17198722) is 4-methyl-11-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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(CCCN4CCOCC4)ccc3n2n1.
What is the InChIKey of 4-methyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is OMZNCZSRKQLXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-12-18-16-17-11-13-14(22(16)19-12)3-6-21(15(13)23)5-2-4-20-7-9-24-10-8-20/h3,6,11H,2,4-5,7-10H2,1H3.
What are the key properties of 4-methyl-11-(3-morpholin-4-ylpropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-methyl-11-(3-morpholin-4-ylpropyl)-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 328.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-(3-morpholin-4-ylpropyl)-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 17198722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).