methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate

C24H30N4O3 — CID 11304752

IUPACmethyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate
SMILESCCCC(CCC)N1CCn2c(=O)n(-c3ccc(C(=O)OC)cc3)c3nc(C)cc1c32
InChIInChI=1S/C24H30N4O3/c1-5-7-18(8-6-2)26-13-14-27-21-20(26)15-16(3)25-22(21)28(24(27)30)19-11-9-17(10-12-19)23(29)31-4/h9-12,15,18H,5-8,13-14H2,1-4H3
InChIKeyWDDJMUHMBSJFAY-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.07
Rot. Bonds7

About methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate

methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate (PubChem CID 11304752) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate
PubChem CID11304752
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Namemethyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate
SMILESCCCC(CCC)N1CCn2c(=O)n(-c3ccc(C(=O)OC)cc3)c3nc(C)cc1c32
InChIInChI=1S/C24H30N4O3/c1-5-7-18(8-6-2)26-13-14-27-21-20(26)15-16(3)25-22(21)28(24(27)30)19-11-9-17(10-12-19)23(29)31-4/h9-12,15,18H,5-8,13-14H2,1-4H3
InChIKeyWDDJMUHMBSJFAY-UHFFFAOYSA-N
XLogP4.07
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate?
The IUPAC name of methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate (CID 11304752) is methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate.
What is the SMILES notation for methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate?
The canonical SMILES for methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate is CCCC(CCC)N1CCn2c(=O)n(-c3ccc(C(=O)OC)cc3)c3nc(C)cc1c32.
What is the InChIKey of methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate?
The InChIKey is WDDJMUHMBSJFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-5-7-18(8-6-2)26-13-14-27-21-20(26)15-16(3)25-22(21)28(24(27)30)19-11-9-17(10-12-19)23(29)31-4/h9-12,15,18H,5-8,13-14H2,1-4H3.
What are the key properties of methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate?
methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate has a molecular weight of 422.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(9-heptan-4-yl-6-methyl-2-oxo-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)benzoate is sourced from PubChem (CID 11304752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).