11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

C19H20N4O3 — CID 78113926

IUPAC11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESCOc1ccc(CN2CC(C)n3c(nc4cccnc43)C2=O)c(OC)c1
InChIInChI=1S/C19H20N4O3/c1-12-10-22(11-13-6-7-14(25-2)9-16(13)26-3)19(24)18-21-15-5-4-8-20-17(15)23(12)18/h4-9,12H,10-11H2,1-3H3
InChIKeyBMVSMKIQUFABGQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.67
Rot. Bonds4

About 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (PubChem CID 78113926) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

Molecular Properties

Compound Name11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
PubChem CID78113926
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESCOc1ccc(CN2CC(C)n3c(nc4cccnc43)C2=O)c(OC)c1
InChIInChI=1S/C19H20N4O3/c1-12-10-22(11-13-6-7-14(25-2)9-16(13)26-3)19(24)18-21-15-5-4-8-20-17(15)23(12)18/h4-9,12H,10-11H2,1-3H3
InChIKeyBMVSMKIQUFABGQ-UHFFFAOYSA-N
XLogP2.67
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The IUPAC name of 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (CID 78113926) is 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.
What is the SMILES notation for 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The canonical SMILES for 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is COc1ccc(CN2CC(C)n3c(nc4cccnc43)C2=O)c(OC)c1.
What is the InChIKey of 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The InChIKey is BMVSMKIQUFABGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-10-22(11-13-6-7-14(25-2)9-16(13)26-3)19(24)18-21-15-5-4-8-20-17(15)23(12)18/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one has a molecular weight of 352.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2,4-dimethoxyphenyl)methyl]-13-methyl-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is sourced from PubChem (CID 78113926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).