[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate

C20H33N3O2 — CID 166809508

IUPAC[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC[C@@H]1[C@@H]2CCc3nnn(C(C)CC)c3CC[C@@H]21
InChIInChI=1S/C20H33N3O2/c1-5-7-13(3)20(24)25-12-17-15-8-10-18-19(11-9-16(15)17)23(22-21-18)14(4)6-2/h13-17H,5-12H2,1-4H3/t13?,14?,15-,16+,17-/m1/s1
InChIKeyQJEPRSJIZACZCT-GADNRMJZSA-N
MW347.50 g/mol
LogP3.97
Rot. Bonds7

About [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate

[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate (PubChem CID 166809508) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate.

Molecular Properties

Compound Name[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
PubChem CID166809508
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC[C@@H]1[C@@H]2CCc3nnn(C(C)CC)c3CC[C@@H]21
InChIInChI=1S/C20H33N3O2/c1-5-7-13(3)20(24)25-12-17-15-8-10-18-19(11-9-16(15)17)23(22-21-18)14(4)6-2/h13-17H,5-12H2,1-4H3/t13?,14?,15-,16+,17-/m1/s1
InChIKeyQJEPRSJIZACZCT-GADNRMJZSA-N
XLogP3.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate 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 [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate?
The IUPAC name of [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate (CID 166809508) is [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate.
What is the SMILES notation for [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate?
The canonical SMILES for [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate is CCCC(C)C(=O)OC[C@@H]1[C@@H]2CCc3nnn(C(C)CC)c3CC[C@@H]21.
What is the InChIKey of [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate?
The InChIKey is QJEPRSJIZACZCT-GADNRMJZSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-5-7-13(3)20(24)25-12-17-15-8-10-18-19(11-9-16(15)17)23(22-21-18)14(4)6-2/h13-17H,5-12H2,1-4H3/t13?,14?,15-,16+,17-/m1/s1.
What are the key properties of [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate?
[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate has a molecular weight of 347.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate is sourced from PubChem (CID 166809508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).