[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol

C17H21NO — CID 116983477

IUPAC[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol
SMILESCc1c(C)n2c3c(cc(C4(CO)CC4)cc13)CCC2
InChIInChI=1S/C17H21NO/c1-11-12(2)18-7-3-4-13-8-14(9-15(11)16(13)18)17(10-19)5-6-17/h8-9,19H,3-7,10H2,1-2H3
InChIKeyBJWKYHWZUVSQQU-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.23
Rot. Bonds2

About [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol

[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol (PubChem CID 116983477) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol.

Molecular Properties

Compound Name[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol
PubChem CID116983477
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol
SMILESCc1c(C)n2c3c(cc(C4(CO)CC4)cc13)CCC2
InChIInChI=1S/C17H21NO/c1-11-12(2)18-7-3-4-13-8-14(9-15(11)16(13)18)17(10-19)5-6-17/h8-9,19H,3-7,10H2,1-2H3
InChIKeyBJWKYHWZUVSQQU-UHFFFAOYSA-N
XLogP3.23
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol?
The IUPAC name of [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol (CID 116983477) is [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol.
What is the SMILES notation for [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol?
The canonical SMILES for [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol is Cc1c(C)n2c3c(cc(C4(CO)CC4)cc13)CCC2.
What is the InChIKey of [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol?
The InChIKey is BJWKYHWZUVSQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-11-12(2)18-7-3-4-13-8-14(9-15(11)16(13)18)17(10-19)5-6-17/h8-9,19H,3-7,10H2,1-2H3.
What are the key properties of [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol?
[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol has a molecular weight of 255.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol is sourced from PubChem (CID 116983477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).