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

C21H26N4O3 — CID 11361057

IUPAC9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCC(OC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIInChI=1S/C21H26N4O3/c1-5-6-18(28-4)23-11-12-24-19-17(23)13-14(2)22-20(19)25(21(24)26)15-7-9-16(27-3)10-8-15/h7-10,13,18H,5-6,11-12H2,1-4H3
InChIKeyLGPJBFIUKQJUBB-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.10
Rot. Bonds6

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

9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 11361057) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID11361057
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCCCC(OC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIInChI=1S/C21H26N4O3/c1-5-6-18(28-4)23-11-12-24-19-17(23)13-14(2)22-20(19)25(21(24)26)15-7-9-16(27-3)10-8-15/h7-10,13,18H,5-6,11-12H2,1-4H3
InChIKeyLGPJBFIUKQJUBB-UHFFFAOYSA-N
XLogP3.10
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 11361057) is 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CCCC(OC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32.
What is the InChIKey of 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is LGPJBFIUKQJUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-6-18(28-4)23-11-12-24-19-17(23)13-14(2)22-20(19)25(21(24)26)15-7-9-16(27-3)10-8-15/h7-10,13,18H,5-6,11-12H2,1-4H3.
What are the key properties of 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 382.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methoxybutyl)-3-(4-methoxyphenyl)-6-methyl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 11361057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).