cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C23H33NO2 — CID 44538096

IUPACcycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCCCC1
InChIInChI=1S/C23H33NO2/c1-22(2)20-15-17-18(11-8-12-19(17)25)23(22,3)13-14-24(20)21(26)16-9-6-4-5-7-10-16/h8,11-12,16,20,25H,4-7,9-10,13-15H2,1-3H3/t20-,23+/m1/s1
InChIKeyBWZXRLYBWSFWCX-OFNKIYASSA-N
MW355.52 g/mol
LogP4.80
Rot. Bonds1

About cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 44538096) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID44538096
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Namecycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCCCC1
InChIInChI=1S/C23H33NO2/c1-22(2)20-15-17-18(11-8-12-19(17)25)23(22,3)13-14-24(20)21(26)16-9-6-4-5-7-10-16/h8,11-12,16,20,25H,4-7,9-10,13-15H2,1-3H3/t20-,23+/m1/s1
InChIKeyBWZXRLYBWSFWCX-OFNKIYASSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Related Compounds

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(+)-Skf 10047
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Rel-Pentazocine
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(1S,9R,13R)-1,13-dimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
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Alazocine
CID 1235

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 44538096) is cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCCCCC1.
What is the InChIKey of cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is BWZXRLYBWSFWCX-OFNKIYASSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22(2)20-15-17-18(11-8-12-19(17)25)23(22,3)13-14-24(20)21(26)16-9-6-4-5-7-10-16/h8,11-12,16,20,25H,4-7,9-10,13-15H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 355.52 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 44538096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).