3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C17H22N4O — CID 58395538

IUPAC3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCO[C@H](C)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C17H22N4O/c1-11(22-2)17-20-14-10-19-16-13(8-9-18-16)15(14)21(17)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeySNYLTJJDCNAWIB-LLVKDONJSA-N
MW298.39 g/mol
LogP4.13
Rot. Bonds3

About 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58395538) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58395538
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCO[C@H](C)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C17H22N4O/c1-11(22-2)17-20-14-10-19-16-13(8-9-18-16)15(14)21(17)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeySNYLTJJDCNAWIB-LLVKDONJSA-N
XLogP4.13
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Related Compounds

(1R)-1-[3-(thian-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71212579
(1R)-1-[3-[4-(1,2,4-triazol-4-yl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229526
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153
(1R)-1-[3-(4-imidazol-1-ylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229527
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
3-(4,4-difluorocyclohexyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395434
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
4-methyl-3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 144507245
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58395538) is 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is CO[C@H](C)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is SNYLTJJDCNAWIB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11(22-2)17-20-14-10-19-16-13(8-9-18-16)15(14)21(17)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 298.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58395538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).