2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol

C21H27NO — CID 155028467

IUPAC2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol
SMILESCC12N[C@@](C)(c3ccccc3[C@@]3(CCO)C[C@@H]13)C1C=CCCC12
InChIInChI=1S/C21H27NO/c1-19-14-7-3-4-8-15(14)20(2,22-19)18-13-21(18,11-12-23)17-10-6-5-9-16(17)19/h3,5-7,9-10,14-15,18,22-23H,4,8,11-13H2,1-2H3/t14?,15?,18-,19+,20?,21+/m0/s1
InChIKeyJGBSWBXLICWNGU-DEYPKYCESA-N
MW309.45 g/mol
LogP3.50
Rot. Bonds2

About 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol

2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol (PubChem CID 155028467) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol
PubChem CID155028467
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol
SMILESCC12N[C@@](C)(c3ccccc3[C@@]3(CCO)C[C@@H]13)C1C=CCCC12
InChIInChI=1S/C21H27NO/c1-19-14-7-3-4-8-15(14)20(2,22-19)18-13-21(18,11-12-23)17-10-6-5-9-16(17)19/h3,5-7,9-10,14-15,18,22-23H,4,8,11-13H2,1-2H3/t14?,15?,18-,19+,20?,21+/m0/s1
InChIKeyJGBSWBXLICWNGU-DEYPKYCESA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol?
The IUPAC name of 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol (CID 155028467) is 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol.
What is the SMILES notation for 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol?
The canonical SMILES for 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol is CC12N[C@@](C)(c3ccccc3[C@@]3(CCO)C[C@@H]13)C1C=CCCC12.
What is the InChIKey of 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol?
The InChIKey is JGBSWBXLICWNGU-DEYPKYCESA-N. The full InChI is InChI=1S/C21H27NO/c1-19-14-7-3-4-8-15(14)20(2,22-19)18-13-21(18,11-12-23)17-10-6-5-9-16(17)19/h3,5-7,9-10,14-15,18,22-23H,4,8,11-13H2,1-2H3/t14?,15?,18-,19+,20?,21+/m0/s1.
What are the key properties of 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol?
2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol has a molecular weight of 309.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol is sourced from PubChem (CID 155028467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).