trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol

C15H18N4O — CID 56929216

IUPACtrans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h5-6,8,10-11,20H,2-4,7H2,1H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyHTMCBXLLCSRXLQ-GHMZBOCLSA-N
MW270.34 g/mol
LogP2.70
Rot. Bonds1

About trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol

trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol (PubChem CID 56929216) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
PubChem CID56929216
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Nametrans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
SMILESCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h5-6,8,10-11,20H,2-4,7H2,1H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyHTMCBXLLCSRXLQ-GHMZBOCLSA-N
XLogP2.70
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol (CID 56929216) is trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol is Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1.
What is the InChIKey of trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
The InChIKey is HTMCBXLLCSRXLQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h5-6,8,10-11,20H,2-4,7H2,1H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol?
trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol has a molecular weight of 270.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 56929216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).