5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate

C32H52N6O2 — CID 157069514

IUPAC5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21.CC(C)C1C2CCc3nnn(C(C)C)c3CCC21
InChIInChI=1S/C17H27N3O2.C15H25N3/c1-10(2)17(21)22-9-14-12-5-7-15-16(8-6-13(12)14)20(11(3)4)19-18-15;1-9(2)15-11-5-7-13-14(8-6-12(11)15)18(10(3)4)17-16-13/h10-14H,5-9H2,1-4H3;9-12,15H,5-8H2,1-4H3
InChIKeyACGKPSXCLLWEDF-UHFFFAOYSA-N
MW552.81 g/mol
LogP6.06
Rot. Bonds6

About 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate

5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate (PubChem CID 157069514) has the molecular formula C32H52N6O2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate
PubChem CID157069514
Molecular FormulaC32H52N6O2
Molecular Weight552.81 g/mol
Exact Mass552.42
IUPAC Name5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21.CC(C)C1C2CCc3nnn(C(C)C)c3CCC21
InChIInChI=1S/C17H27N3O2.C15H25N3/c1-10(2)17(21)22-9-14-12-5-7-15-16(8-6-13(12)14)20(11(3)4)19-18-15;1-9(2)15-11-5-7-13-14(8-6-12(11)15)18(10(3)4)17-16-13/h10-14H,5-9H2,1-4H3;9-12,15H,5-8H2,1-4H3
InChIKeyACGKPSXCLLWEDF-UHFFFAOYSA-N
XLogP6.06
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate?
The IUPAC name of 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate (CID 157069514) is 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate.
What is the SMILES notation for 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate?
The canonical SMILES for 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate is CC(C)C(=O)OCC1C2CCc3nnn(C(C)C)c3CCC21.CC(C)C1C2CCc3nnn(C(C)C)c3CCC21.
What is the InChIKey of 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate?
The InChIKey is ACGKPSXCLLWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C15H25N3/c1-10(2)17(21)22-9-14-12-5-7-15-16(8-6-13(12)14)20(11(3)4)19-18-15;1-9(2)15-11-5-7-13-14(8-6-12(11)15)18(10(3)4)17-16-13/h10-14H,5-9H2,1-4H3;9-12,15H,5-8H2,1-4H3.
What are the key properties of 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate?
5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate has a molecular weight of 552.81 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-di(propan-2-yl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene;(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-methylpropanoate is sourced from PubChem (CID 157069514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).