12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C15H18N4 — CID 58557279

IUPAC12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC[C@@H]1CCCC[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H18N4/c1-10-4-2-3-5-12(10)15-18-9-11-8-17-14-13(19(11)15)6-7-16-14/h6-10,12,16H,2-5H2,1H3/t10-,12+/m1/s1
InChIKeyBYXHZHPBLGPBEP-PWSUYJOCSA-N
MW254.34 g/mol
LogP3.50
Rot. Bonds1

About 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557279) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58557279
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC[C@@H]1CCCC[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C15H18N4/c1-10-4-2-3-5-12(10)15-18-9-11-8-17-14-13(19(11)15)6-7-16-14/h6-10,12,16H,2-5H2,1H3/t10-,12+/m1/s1
InChIKeyBYXHZHPBLGPBEP-PWSUYJOCSA-N
XLogP3.50
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557279) is 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is C[C@@H]1CCCC[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is BYXHZHPBLGPBEP-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H18N4/c1-10-4-2-3-5-12(10)15-18-9-11-8-17-14-13(19(11)15)6-7-16-14/h6-10,12,16H,2-5H2,1H3/t10-,12+/m1/s1.
What are the key properties of 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 254.34 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58557279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).