3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C24H30N4O — CID 22249500

IUPAC3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCC(COC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c21
InChIInChI=1S/C24H30N4O/c1-8-19(13-29-7)27-10-9-20-17(5)25-23-22(18(6)26-28(23)24(20)27)21-15(3)11-14(2)12-16(21)4/h9-12,19H,8,13H2,1-7H3
InChIKeyBRUSQOXQZNHWQM-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.49
Rot. Bonds5

About 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249500) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22249500
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCC(COC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c21
InChIInChI=1S/C24H30N4O/c1-8-19(13-29-7)27-10-9-20-17(5)25-23-22(18(6)26-28(23)24(20)27)21-15(3)11-14(2)12-16(21)4/h9-12,19H,8,13H2,1-7H3
InChIKeyBRUSQOXQZNHWQM-UHFFFAOYSA-N
XLogP5.49
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249500) is 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCC(COC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c21.
What is the InChIKey of 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is BRUSQOXQZNHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-8-19(13-29-7)27-10-9-20-17(5)25-23-22(18(6)26-28(23)24(20)27)21-15(3)11-14(2)12-16(21)4/h9-12,19H,8,13H2,1-7H3.
What are the key properties of 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 390.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxybutan-2-yl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).