3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene

C22H27NO2 — CID 70490963

IUPAC3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
SMILESC=CCC1CC2=C(C3=C(OC)NCC4=C3C(=CC2)C=CC4)C(OC)C1
InChIInChI=1S/C22H27NO2/c1-4-6-14-11-16-10-9-15-7-5-8-17-13-23-22(25-3)21(19(15)17)20(16)18(12-14)24-2/h4-5,7,9,14,18,23H,1,6,8,10-13H2,2-3H3
InChIKeyLRLQOCCXOXALRA-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.33
Rot. Bonds4

About 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene

3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (PubChem CID 70490963) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene.

Molecular Properties

Compound Name3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
PubChem CID70490963
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene
SMILESC=CCC1CC2=C(C3=C(OC)NCC4=C3C(=CC2)C=CC4)C(OC)C1
InChIInChI=1S/C22H27NO2/c1-4-6-14-11-16-10-9-15-7-5-8-17-13-23-22(25-3)21(19(15)17)20(16)18(12-14)24-2/h4-5,7,9,14,18,23H,1,6,8,10-13H2,2-3H3
InChIKeyLRLQOCCXOXALRA-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
The IUPAC name of 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene (CID 70490963) is 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene.
What is the SMILES notation for 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
The canonical SMILES for 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene is C=CCC1CC2=C(C3=C(OC)NCC4=C3C(=CC2)C=CC4)C(OC)C1.
What is the InChIKey of 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
The InChIKey is LRLQOCCXOXALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-4-6-14-11-16-10-9-15-7-5-8-17-13-23-22(25-3)21(19(15)17)20(16)18(12-14)24-2/h4-5,7,9,14,18,23H,1,6,8,10-13H2,2-3H3.
What are the key properties of 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene?
3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene has a molecular weight of 337.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethoxy-5-prop-2-enyl-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene is sourced from PubChem (CID 70490963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).