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

C16H25N3O2 — CID 166809514

IUPAC[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21
InChIInChI=1S/C16H25N3O2/c1-4-10(2)16(20)21-9-13-11-5-7-14-15(8-6-12(11)13)19(3)18-17-14/h10-13H,4-9H2,1-3H3/t10?,11-,12+,13-/m0/s1
InChIKeyDVTKURYBJGACSC-WVMKXHBISA-N
MW291.39 g/mol
LogP2.15
Rot. Bonds4

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

[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate (PubChem CID 166809514) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
PubChem CID166809514
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21
InChIInChI=1S/C16H25N3O2/c1-4-10(2)16(20)21-9-13-11-5-7-14-15(8-6-12(11)13)19(3)18-17-14/h10-13H,4-9H2,1-3H3/t10?,11-,12+,13-/m0/s1
InChIKeyDVTKURYBJGACSC-WVMKXHBISA-N
XLogP2.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate with MolForge

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Related Compounds

[(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
5-(ethoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 122647198
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 161490127
[(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
(12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl acetate
CID 142348732
(12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176594430
[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
CID 155140089
(12-heptan-3-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl 2-propylhexanoate
CID 166809417
1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
CID 166809412
1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 163991599
methane;[12-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 4-(2-methoxyethoxy)butanoate
CID 158497909
(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134572748

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate?
The IUPAC name of [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate (CID 166809514) is [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate?
The canonical SMILES for [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21.
What is the InChIKey of [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate?
The InChIKey is DVTKURYBJGACSC-WVMKXHBISA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-10(2)16(20)21-9-13-11-5-7-14-15(8-6-12(11)13)19(3)18-17-14/h10-13H,4-9H2,1-3H3/t10?,11-,12+,13-/m0/s1.
What are the key properties of [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate?
[(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 166809514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).