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

C19H31N3O2 — CID 166809415

IUPAC[(4S,5S,6R)-12-propan-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)C)c3CC[C@@H]21
InChIInChI=1S/C19H31N3O2/c1-5-6-13(4)19(23)24-11-16-14-7-9-17-18(10-8-15(14)16)22(12(2)3)21-20-17/h12-16H,5-11H2,1-4H3/t13?,14-,15+,16-/m1/s1
InChIKeyFYKLWZFWRFYMOS-WTXIUTQJSA-N
MW333.48 g/mol
LogP3.58
Rot. Bonds6

About [(4S,5S,6R)-12-propan-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-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate (PubChem CID 166809415) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [(4S,5S,6R)-12-propan-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-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
PubChem CID166809415
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name[(4S,5S,6R)-12-propan-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)C)c3CC[C@@H]21
InChIInChI=1S/C19H31N3O2/c1-5-6-13(4)19(23)24-11-16-14-7-9-17-18(10-8-15(14)16)22(12(2)3)21-20-17/h12-16H,5-11H2,1-4H3/t13?,14-,15+,16-/m1/s1
InChIKeyFYKLWZFWRFYMOS-WTXIUTQJSA-N
XLogP3.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-12-propan-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-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate (CID 166809415) is [(4S,5S,6R)-12-propan-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-propan-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-propan-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)C)c3CC[C@@H]21.
What is the InChIKey of [(4S,5S,6R)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate?
The InChIKey is FYKLWZFWRFYMOS-WTXIUTQJSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-5-6-13(4)19(23)24-11-16-14-7-9-17-18(10-8-15(14)16)22(12(2)3)21-20-17/h12-16H,5-11H2,1-4H3/t13?,14-,15+,16-/m1/s1.
What are the key properties of [(4S,5S,6R)-12-propan-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-propan-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 333.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-12-propan-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 166809415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).