3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C21H26N4O2 — CID 11474047

IUPAC3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCC(CC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIInChI=1S/C21H26N4O2/c1-5-15(6-2)23-11-12-24-19-18(23)13-14(3)22-20(19)25(21(24)26)16-7-9-17(27-4)10-8-16/h7-10,13,15H,5-6,11-12H2,1-4H3
InChIKeyOFEBEMWDYPSPFH-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.51
Rot. Bonds5

About 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 11474047) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID11474047
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCC(CC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIInChI=1S/C21H26N4O2/c1-5-15(6-2)23-11-12-24-19-18(23)13-14(3)22-20(19)25(21(24)26)16-7-9-17(27-4)10-8-16/h7-10,13,15H,5-6,11-12H2,1-4H3
InChIKeyOFEBEMWDYPSPFH-UHFFFAOYSA-N
XLogP3.51
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 11474047) is 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCC(CC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32.
What is the InChIKey of 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is OFEBEMWDYPSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-15(6-2)23-11-12-24-19-18(23)13-14(3)22-20(19)25(21(24)26)16-7-9-17(27-4)10-8-16/h7-10,13,15H,5-6,11-12H2,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 366.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 11474047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).