ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate

C23H29NO3 — CID 10248406

IUPACethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n2c3c(cc(C(=O)C4CCCCC4)cc13)CCC2
InChIInChI=1S/C23H29NO3/c1-3-27-21(25)14-19-15(2)24-11-7-10-17-12-18(13-20(19)22(17)24)23(26)16-8-5-4-6-9-16/h12-13,16H,3-11,14H2,1-2H3
InChIKeyRGMVICDURBLTJR-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.76
Rot. Bonds5

About ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate

ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate (PubChem CID 10248406) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate
PubChem CID10248406
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)n2c3c(cc(C(=O)C4CCCCC4)cc13)CCC2
InChIInChI=1S/C23H29NO3/c1-3-27-21(25)14-19-15(2)24-11-7-10-17-12-18(13-20(19)22(17)24)23(26)16-8-5-4-6-9-16/h12-13,16H,3-11,14H2,1-2H3
InChIKeyRGMVICDURBLTJR-UHFFFAOYSA-N
XLogP4.76
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino]acetate
CID 23723203
ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
CID 102517245
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 2-[(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]acetate
CID 110485909
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 2-[1-(cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 10759813
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 59576360
ethyl 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 60735402
ethyl 11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaene-17-carboxylate
CID 10830750
ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate
CID 71236046
ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate (CID 10248406) is ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate is CCOC(=O)Cc1c(C)n2c3c(cc(C(=O)C4CCCCC4)cc13)CCC2.
What is the InChIKey of ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate?
The InChIKey is RGMVICDURBLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-27-21(25)14-19-15(2)24-11-7-10-17-12-18(13-20(19)22(17)24)23(26)16-8-5-4-6-9-16/h12-13,16H,3-11,14H2,1-2H3.
What are the key properties of ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate?
ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate has a molecular weight of 367.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyclohexanecarbonyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]acetate is sourced from PubChem (CID 10248406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).