trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol

C17H26N2O — CID 100917096

IUPACtrans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nn([C@@H]3CCCC[C@H]3O)cc12
InChIInChI=1S/C17H26N2O/c1-16(2)12-8-9-17(16,3)15-11(12)10-19(18-15)13-6-4-5-7-14(13)20/h10,12-14,20H,4-9H2,1-3H3/t12-,13-,14-,17+/m1/s1
InChIKeyWBTNYFFSMAIDOM-WBOJAVRRSA-N
MW274.41 g/mol
LogP3.53
Rot. Bonds1

About trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol (PubChem CID 100917096) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol
PubChem CID100917096
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Nametrans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nn([C@@H]3CCCC[C@H]3O)cc12
InChIInChI=1S/C17H26N2O/c1-16(2)12-8-9-17(16,3)15-11(12)10-19(18-15)13-6-4-5-7-14(13)20/h10,12-14,20H,4-9H2,1-3H3/t12-,13-,14-,17+/m1/s1
InChIKeyWBTNYFFSMAIDOM-WBOJAVRRSA-N
XLogP3.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol (CID 100917096) is trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol is CC1(C)[C@@H]2CC[C@@]1(C)c1nn([C@@H]3CCCC[C@H]3O)cc12.
What is the InChIKey of trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol?
The InChIKey is WBTNYFFSMAIDOM-WBOJAVRRSA-N. The full InChI is InChI=1S/C17H26N2O/c1-16(2)12-8-9-17(16,3)15-11(12)10-19(18-15)13-6-4-5-7-14(13)20/h10,12-14,20H,4-9H2,1-3H3/t12-,13-,14-,17+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol has a molecular weight of 274.41 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol is sourced from PubChem (CID 100917096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).