2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol

C12H18N2O — CID 6935542

IUPAC2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol
SMILESCc1nn(CCO)c2c1[C@@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C12H18N2O/c1-7-10-9(14(13-7)4-5-15)6-8-11(10)12(8,2)3/h8,11,15H,4-6H2,1-3H3/t8-,11+/m1/s1
InChIKeyZONATEUBOAGVSK-KCJUWKMLSA-N
MW206.29 g/mol
LogP1.48
Rot. Bonds2

About 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol

2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol (PubChem CID 6935542) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol
PubChem CID6935542
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol
SMILESCc1nn(CCO)c2c1[C@@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C12H18N2O/c1-7-10-9(14(13-7)4-5-15)6-8-11(10)12(8,2)3/h8,11,15H,4-6H2,1-3H3/t8-,11+/m1/s1
InChIKeyZONATEUBOAGVSK-KCJUWKMLSA-N
XLogP1.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 3133626
9-(Difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162046
7-(1-Fluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 90162074
3-Fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162094
9-(Difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 90162119
9-(Difluoromethyl)-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 90162135
3-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-en-2-ol
CID 90385723
9-(1,1-Difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 129128454
7-Ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 134275977
9-(Difluoromethyl)-7-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 135215759
5,5-Difluoro-7-pentan-2-yl-9-propyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 135267371
2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethane-1,1-diol
CID 139544212

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol?
The IUPAC name of 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol (CID 6935542) is 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol.
What is the SMILES notation for 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol?
The canonical SMILES for 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol is Cc1nn(CCO)c2c1[C@@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol?
The InChIKey is ZONATEUBOAGVSK-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H18N2O/c1-7-10-9(14(13-7)4-5-15)6-8-11(10)12(8,2)3/h8,11,15H,4-6H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol?
2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol has a molecular weight of 206.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol is sourced from PubChem (CID 6935542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).