ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate

C20H25NO3 — CID 134990328

IUPACethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate
SMILESCCOC(=O)N1CC[C@]23CCCC=C2[C@H]1Cc1ccc(OC)cc13
InChIInChI=1S/C20H25NO3/c1-3-24-19(22)21-11-10-20-9-5-4-6-16(20)18(21)12-14-7-8-15(23-2)13-17(14)20/h6-8,13,18H,3-5,9-12H2,1-2H3/t18-,20-/m1/s1
InChIKeyWYJHSVMYOCYXAT-UYAOXDASSA-N
MW327.42 g/mol
LogP3.83
Rot. Bonds2

About ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate

ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate (PubChem CID 134990328) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate
PubChem CID134990328
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate
SMILESCCOC(=O)N1CC[C@]23CCCC=C2[C@H]1Cc1ccc(OC)cc13
InChIInChI=1S/C20H25NO3/c1-3-24-19(22)21-11-10-20-9-5-4-6-16(20)18(21)12-14-7-8-15(23-2)13-17(14)20/h6-8,13,18H,3-5,9-12H2,1-2H3/t18-,20-/m1/s1
InChIKeyWYJHSVMYOCYXAT-UYAOXDASSA-N
XLogP3.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 614768
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
bis((1-ethyl-4-methoxy-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl)-piperidin-1-ylmethanone);(1-ethyl-4-methoxy-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl)-pyrrolidin-1-ylmethanone;(4-methoxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-piperidin-1-ylmethanone
CID 162193028
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)propanoate
CID 70809295
ethyl 4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 42920226
ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 71540032
2-[1-(5-methoxy-2-piperidin-1-ylphenyl)cyclopropyl]acetic acid
CID 117467602

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate?
The IUPAC name of ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate (CID 134990328) is ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate.
What is the SMILES notation for ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate?
The canonical SMILES for ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate is CCOC(=O)N1CC[C@]23CCCC=C2[C@H]1Cc1ccc(OC)cc13.
What is the InChIKey of ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate?
The InChIKey is WYJHSVMYOCYXAT-UYAOXDASSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-24-19(22)21-11-10-20-9-5-4-6-16(20)18(21)12-14-7-8-15(23-2)13-17(14)20/h6-8,13,18H,3-5,9-12H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate?
ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-17-carboxylate is sourced from PubChem (CID 134990328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).