2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C18H19NO — CID 83209171

IUPAC2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CC#Cc3ccccc3)cc21
InChIInChI=1S/C18H19NO/c20-18-11-5-4-10-16-13-19(14-17(16)18)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14,18,20H,4-5,10-12H2
InChIKeyHUYCKNJWWAKMIH-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.30
Rot. Bonds1

About 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83209171) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83209171
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(CC#Cc3ccccc3)cc21
InChIInChI=1S/C18H19NO/c20-18-11-5-4-10-16-13-19(14-17(16)18)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14,18,20H,4-5,10-12H2
InChIKeyHUYCKNJWWAKMIH-UHFFFAOYSA-N
XLogP3.30
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83209171) is 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is OC1CCCCc2cn(CC#Cc3ccccc3)cc21.
What is the InChIKey of 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is HUYCKNJWWAKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c20-18-11-5-4-10-16-13-19(14-17(16)18)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14,18,20H,4-5,10-12H2.
What are the key properties of 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 265.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-ynyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83209171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).