ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate

C22H21NO2 — CID 162807730

IUPACethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate
SMILESCCOC(=O)C=C1c2ccccc2CCc2c1c1ccccc1n2C
InChIInChI=1S/C22H21NO2/c1-3-25-21(24)14-18-16-9-5-4-8-15(16)12-13-20-22(18)17-10-6-7-11-19(17)23(20)2/h4-11,14H,3,12-13H2,1-2H3
InChIKeyUFUONUSAJQAGHY-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.27
Rot. Bonds2

About ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate

ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate (PubChem CID 162807730) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate
PubChem CID162807730
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Nameethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate
SMILESCCOC(=O)C=C1c2ccccc2CCc2c1c1ccccc1n2C
InChIInChI=1S/C22H21NO2/c1-3-25-21(24)14-18-16-9-5-4-8-15(16)12-13-20-22(18)17-10-6-7-11-19(17)23(20)2/h4-11,14H,3,12-13H2,1-2H3
InChIKeyUFUONUSAJQAGHY-UHFFFAOYSA-N
XLogP4.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate with MolForge

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Related Compounds

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5-methyl-6H-indeno[2,1-b]indole
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CID 10425023
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-yl)methanol
CID 10850160
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate?
The IUPAC name of ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate (CID 162807730) is ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate is CCOC(=O)C=C1c2ccccc2CCc2c1c1ccccc1n2C.
What is the InChIKey of ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate?
The InChIKey is UFUONUSAJQAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-3-25-21(24)14-18-16-9-5-4-8-15(16)12-13-20-22(18)17-10-6-7-11-19(17)23(20)2/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate?
ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate has a molecular weight of 331.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(12-methyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,13,15,17-heptaen-2-ylidene)acetate is sourced from PubChem (CID 162807730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).