3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride

C16H21ClN4O — CID 15953426

IUPAC3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride
SMILESCC[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.Cl
InChIInChI=1S/C16H20N4O.ClH/c1-2-10-5-3-4-6-13(10)20-14-11-7-8-17-15(11)18-9-12(14)19-16(20)21;/h7-10,13H,2-6H2,1H3,(H,17,18)(H,19,21);1H/t10-,13+;/m1./s1
InChIKeyGWFFMZWBGJCHRN-HTKOBJQYSA-N
MW320.82 g/mol
LogP3.77
Rot. Bonds2

About 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride

3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride (PubChem CID 15953426) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride.

Molecular Properties

Compound Name3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride
PubChem CID15953426
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride
SMILESCC[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.Cl
InChIInChI=1S/C16H20N4O.ClH/c1-2-10-5-3-4-6-13(10)20-14-11-7-8-17-15(11)18-9-12(14)19-16(20)21;/h7-10,13H,2-6H2,1H3,(H,17,18)(H,19,21);1H/t10-,13+;/m1./s1
InChIKeyGWFFMZWBGJCHRN-HTKOBJQYSA-N
XLogP3.77
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride?
The IUPAC name of 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride (CID 15953426) is 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride.
What is the SMILES notation for 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride?
The canonical SMILES for 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride is CC[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.Cl.
What is the InChIKey of 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride?
The InChIKey is GWFFMZWBGJCHRN-HTKOBJQYSA-N. The full InChI is InChI=1S/C16H20N4O.ClH/c1-2-10-5-3-4-6-13(10)20-14-11-7-8-17-15(11)18-9-12(14)19-16(20)21;/h7-10,13H,2-6H2,1H3,(H,17,18)(H,19,21);1H/t10-,13+;/m1./s1.
What are the key properties of 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride?
3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-ethylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;hydrochloride is sourced from PubChem (CID 15953426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).