3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol

C22H29NO — CID 167055476

IUPAC3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol
SMILESC=CC(NCC1CC=CC=C1C1=CC2CC2CC1)C1=CCC(O)C1
InChIInChI=1S/C22H29NO/c1-2-22(17-9-10-20(24)13-17)23-14-18-5-3-4-6-21(18)16-8-7-15-11-19(15)12-16/h2-4,6,9,12,15,18-20,22-24H,1,5,7-8,10-11,13-14H2
InChIKeyQHHFDNXTLWHECJ-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.07
Rot. Bonds6

About 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol

3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol (PubChem CID 167055476) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol.

Molecular Properties

Compound Name3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol
PubChem CID167055476
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol
SMILESC=CC(NCC1CC=CC=C1C1=CC2CC2CC1)C1=CCC(O)C1
InChIInChI=1S/C22H29NO/c1-2-22(17-9-10-20(24)13-17)23-14-18-5-3-4-6-21(18)16-8-7-15-11-19(15)12-16/h2-4,6,9,12,15,18-20,22-24H,1,5,7-8,10-11,13-14H2
InChIKeyQHHFDNXTLWHECJ-UHFFFAOYSA-N
XLogP4.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol?
The IUPAC name of 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol (CID 167055476) is 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol.
What is the SMILES notation for 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol?
The canonical SMILES for 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol is C=CC(NCC1CC=CC=C1C1=CC2CC2CC1)C1=CCC(O)C1.
What is the InChIKey of 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol?
The InChIKey is QHHFDNXTLWHECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-2-22(17-9-10-20(24)13-17)23-14-18-5-3-4-6-21(18)16-8-7-15-11-19(15)12-16/h2-4,6,9,12,15,18-20,22-24H,1,5,7-8,10-11,13-14H2.
What are the key properties of 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol?
3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol has a molecular weight of 323.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(3-bicyclo[4.1.0]hept-2-enyl)cyclohexa-2,4-dien-1-yl]methylamino]prop-2-enyl]cyclopent-3-en-1-ol is sourced from PubChem (CID 167055476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).