5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane

C22H29NO — CID 143350371

IUPAC5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane
SMILESC=CC1CN2CCC1CC2CC(/C=C\C)=c1/cc(OC)ccc1=C
InChIInChI=1S/C22H29NO/c1-5-7-19(22-14-21(24-4)9-8-16(22)3)13-20-12-18-10-11-23(20)15-17(18)6-2/h5-9,14,17-18,20H,2-3,10-13,15H2,1,4H3/b7-5-,22-19+
InChIKeyCKBONDUFJUMFCS-AMCLZEKLSA-N
MW323.48 g/mol
LogP3.12
Rot. Bonds5

About 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane

5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane (PubChem CID 143350371) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane
PubChem CID143350371
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane
SMILESC=CC1CN2CCC1CC2CC(/C=C\C)=c1/cc(OC)ccc1=C
InChIInChI=1S/C22H29NO/c1-5-7-19(22-14-21(24-4)9-8-16(22)3)13-20-12-18-10-11-23(20)15-17(18)6-2/h5-9,14,17-18,20H,2-3,10-13,15H2,1,4H3/b7-5-,22-19+
InChIKeyCKBONDUFJUMFCS-AMCLZEKLSA-N
XLogP3.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane (CID 143350371) is 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane is C=CC1CN2CCC1CC2CC(/C=C\C)=c1/cc(OC)ccc1=C.
What is the InChIKey of 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is CKBONDUFJUMFCS-AMCLZEKLSA-N. The full InChI is InChI=1S/C22H29NO/c1-5-7-19(22-14-21(24-4)9-8-16(22)3)13-20-12-18-10-11-23(20)15-17(18)6-2/h5-9,14,17-18,20H,2-3,10-13,15H2,1,4H3/b7-5-,22-19+.
What are the key properties of 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane?
5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 323.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[(Z,2Z)-2-(3-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-3-enyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 143350371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).