ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate

C25H30NO4+ — CID 2353781

IUPACethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C2CCCCCC2)C1
InChIInChI=1S/C25H29NO4/c1-3-28-25(27)21-16(2)30-24-19-13-9-8-12-18(19)23-20(22(21)24)14-26(15-29-23)17-10-6-4-5-7-11-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3/p+1
InChIKeyGBGMIYIMBIQEMD-UHFFFAOYSA-O
MW408.52 g/mol
LogP4.53
Rot. Bonds3

About ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate

ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate (PubChem CID 2353781) has the molecular formula C25H30NO4+ and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
PubChem CID2353781
Molecular FormulaC25H30NO4+
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Nameethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C2CCCCCC2)C1
InChIInChI=1S/C25H29NO4/c1-3-28-25(27)21-16(2)30-24-19-13-9-8-12-18(19)23-20(22(21)24)14-26(15-29-23)17-10-6-4-5-7-11-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3/p+1
InChIKeyGBGMIYIMBIQEMD-UHFFFAOYSA-O
XLogP4.53
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 7157882
ethyl 9-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 2146446
1-[9-(2-hydroxyethyl)-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
CID 4074259
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581764
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 136832314
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 3447351
1-[4-methyl-9-(1-phenylethyl)-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
CID 4108798
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
CID 3447353
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581768
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
CID 83397358

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The IUPAC name of ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate (CID 2353781) is ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The canonical SMILES for ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate is CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](C2CCCCCC2)C1.
What is the InChIKey of ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
The InChIKey is GBGMIYIMBIQEMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29NO4/c1-3-28-25(27)21-16(2)30-24-19-13-9-8-12-18(19)23-20(22(21)24)14-26(15-29-23)17-10-6-4-5-7-11-17/h8-9,12-13,17H,3-7,10-11,14-15H2,1-2H3/p+1.
What are the key properties of ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate?
ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate is sourced from PubChem (CID 2353781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).