ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate

C20H27NO3 — CID 12881016

IUPACethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1CC2(C)C3Cc4ccc(OC)cc4C2(C)CC1N3
InChIInChI=1S/C20H27NO3/c1-5-24-18(22)14-10-20(3)17-8-12-6-7-13(23-4)9-15(12)19(20,2)11-16(14)21-17/h6-7,9,14,16-17,21H,5,8,10-11H2,1-4H3
InChIKeyLJAOHMDKHFQXLW-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.83
Rot. Bonds3

About ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate

ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate (PubChem CID 12881016) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
PubChem CID12881016
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1CC2(C)C3Cc4ccc(OC)cc4C2(C)CC1N3
InChIInChI=1S/C20H27NO3/c1-5-24-18(22)14-10-20(3)17-8-12-6-7-13(23-4)9-15(12)19(20,2)11-16(14)21-17/h6-7,9,14,16-17,21H,5,8,10-11H2,1-4H3
InChIKeyLJAOHMDKHFQXLW-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
CID 21324576
1-(4-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-trien-12-yl)ethanone
CID 21324574
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl (1R,2R)-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10542989
ethyl 2-ethyl-2-(2-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylate
CID 145437010
ethyl (3R)-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139289
ethyl (1S,14S)-12-(furan-2-carbonyl)-5-methoxy-1,10,14-trimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
CID 70594794
ethyl 6-methoxyspiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxylate
CID 71193435
2-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetic acid
CID 11172367
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate (CID 12881016) is ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate is CCOC(=O)C1CC2(C)C3Cc4ccc(OC)cc4C2(C)CC1N3.
What is the InChIKey of ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is LJAOHMDKHFQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-24-18(22)14-10-20(3)17-8-12-6-7-13(23-4)9-15(12)19(20,2)11-16(14)21-17/h6-7,9,14,16-17,21H,5,8,10-11H2,1-4H3.
What are the key properties of ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-1,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 12881016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).