4-butyl-3-[(4-methoxyphenyl)methyl]-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

C31H36N4O — CID 22249729

IUPAC4-butyl-3-[(4-methoxyphenyl)methyl]-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
SMILESCCCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(OC)cc1
InChIInChI=1S/C31H36N4O/c1-8-9-10-25-17-27-22(5)32-30-29(28-20(3)15-19(2)16-21(28)4)23(6)33-35(30)31(27)34(25)18-24-11-13-26(36-7)14-12-24/h11-17H,8-10,18H2,1-7H3
InChIKeySZJWACBHUWRYBI-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.29
Rot. Bonds7

About 4-butyl-3-[(4-methoxyphenyl)methyl]-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

4-butyl-3-[(4-methoxyphenyl)methyl]-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 22249729) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 4-butyl-3-[(4-methoxyphenyl)methyl]-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 Name4-butyl-3-[(4-methoxyphenyl)methyl]-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 CID22249729
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name4-butyl-3-[(4-methoxyphenyl)methyl]-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
SMILESCCCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(OC)cc1
InChIInChI=1S/C31H36N4O/c1-8-9-10-25-17-27-22(5)32-30-29(28-20(3)15-19(2)16-21(28)4)23(6)33-35(30)31(27)34(25)18-24-11-13-26(36-7)14-12-24/h11-17H,8-10,18H2,1-7H3
InChIKeySZJWACBHUWRYBI-UHFFFAOYSA-N
XLogP7.29
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-butyl-3-[(4-methoxyphenyl)methyl]-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 4-butyl-3-[(4-methoxyphenyl)methyl]-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 4-butyl-3-[(4-methoxyphenyl)methyl]-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 22249729) is 4-butyl-3-[(4-methoxyphenyl)methyl]-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 4-butyl-3-[(4-methoxyphenyl)methyl]-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 4-butyl-3-[(4-methoxyphenyl)methyl]-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 CCCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(OC)cc1.
What is the InChIKey of 4-butyl-3-[(4-methoxyphenyl)methyl]-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 SZJWACBHUWRYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-8-9-10-25-17-27-22(5)32-30-29(28-20(3)15-19(2)16-21(28)4)23(6)33-35(30)31(27)34(25)18-24-11-13-26(36-7)14-12-24/h11-17H,8-10,18H2,1-7H3.
What are the key properties of 4-butyl-3-[(4-methoxyphenyl)methyl]-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?
4-butyl-3-[(4-methoxyphenyl)methyl]-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 480.66 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(4-methoxyphenyl)methyl]-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 22249729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).