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

C15H23N3O2 — CID 166809490

IUPAC[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21
InChIInChI=1S/C15H23N3O2/c1-9(2)18-15-7-5-12-11(4-6-14(15)16-17-18)13(12)8-20-10(3)19/h9,11-13H,4-8H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyHCKRHDFIAKLGPY-XQQFMLRXSA-N
MW277.37 g/mol
LogP2.16
Rot. Bonds3

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

[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate (PubChem CID 166809490) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
PubChem CID166809490
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21
InChIInChI=1S/C15H23N3O2/c1-9(2)18-15-7-5-12-11(4-6-14(15)16-17-18)13(12)8-20-10(3)19/h9,11-13H,4-8H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyHCKRHDFIAKLGPY-XQQFMLRXSA-N
XLogP2.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate?
The IUPAC name of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate (CID 166809490) is [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate.
What is the SMILES notation for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate?
The canonical SMILES for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C(C)C)CC[C@@H]21.
What is the InChIKey of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate?
The InChIKey is HCKRHDFIAKLGPY-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-9(2)18-15-7-5-12-11(4-6-14(15)16-17-18)13(12)8-20-10(3)19/h9,11-13H,4-8H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate?
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate has a molecular weight of 277.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate is sourced from PubChem (CID 166809490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).