4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H19N5O3 — CID 16653858

IUPAC4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(-c2nc3ncc4c(=O)n(CC5CCCO5)ccc4n3n2)cc1
InChIInChI=1S/C20H19N5O3/c1-27-14-6-4-13(5-7-14)18-22-20-21-11-16-17(25(20)23-18)8-9-24(19(16)26)12-15-3-2-10-28-15/h4-9,11,15H,2-3,10,12H2,1H3
InChIKeyJNVPINIDXGGXHA-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.29
Rot. Bonds4

About 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653858) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653858
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(-c2nc3ncc4c(=O)n(CC5CCCO5)ccc4n3n2)cc1
InChIInChI=1S/C20H19N5O3/c1-27-14-6-4-13(5-7-14)18-22-20-21-11-16-17(25(20)23-18)8-9-24(19(16)26)12-15-3-2-10-28-15/h4-9,11,15H,2-3,10,12H2,1H3
InChIKeyJNVPINIDXGGXHA-UHFFFAOYSA-N
XLogP2.29
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653858) is 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccc(-c2nc3ncc4c(=O)n(CC5CCCO5)ccc4n3n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is JNVPINIDXGGXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-27-14-6-4-13(5-7-14)18-22-20-21-11-16-17(25(20)23-18)8-9-24(19(16)26)12-15-3-2-10-28-15/h4-9,11,15H,2-3,10,12H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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 377.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-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 16653858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).