2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

C22H25NO — CID 163026117

IUPAC2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol
SMILESCCN1CCC(=C2c3ccccc3CCc3cc(O)ccc32)[C@H]1C
InChIInChI=1S/C22H25NO/c1-3-23-13-12-19(15(23)2)22-20-7-5-4-6-16(20)8-9-17-14-18(24)10-11-21(17)22/h4-7,10-11,14-15,24H,3,8-9,12-13H2,1-2H3/t15-/m1/s1
InChIKeyYBBDKUSKFPWNCC-OAHLLOKOSA-N
MW319.45 g/mol
LogP4.41
Rot. Bonds1

About 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol (PubChem CID 163026117) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol.

Molecular Properties

Compound Name2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol
PubChem CID163026117
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol
SMILESCCN1CCC(=C2c3ccccc3CCc3cc(O)ccc32)[C@H]1C
InChIInChI=1S/C22H25NO/c1-3-23-13-12-19(15(23)2)22-20-7-5-4-6-16(20)8-9-17-14-18(24)10-11-21(17)22/h4-7,10-11,14-15,24H,3,8-9,12-13H2,1-2H3/t15-/m1/s1
InChIKeyYBBDKUSKFPWNCC-OAHLLOKOSA-N
XLogP4.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol?
The IUPAC name of 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol (CID 163026117) is 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol.
What is the SMILES notation for 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol?
The canonical SMILES for 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol is CCN1CCC(=C2c3ccccc3CCc3cc(O)ccc32)[C@H]1C.
What is the InChIKey of 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol?
The InChIKey is YBBDKUSKFPWNCC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25NO/c1-3-23-13-12-19(15(23)2)22-20-7-5-4-6-16(20)8-9-17-14-18(24)10-11-21(17)22/h4-7,10-11,14-15,24H,3,8-9,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol?
2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol has a molecular weight of 319.45 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-ethyl-2-methylpyrrolidin-3-ylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol is sourced from PubChem (CID 163026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).