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

C20H27NO3 — CID 44537524

IUPACethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESCCOC(=O)N1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(OC)cc13
InChIInChI=1S/C20H27NO3/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/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18-,20-/m0/s1
InChIKeyPQYFVPFRIKQRBG-QRFRQXIXSA-N
MW329.44 g/mol
LogP3.91
Rot. Bonds2

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

ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 44537524) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID44537524
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESCCOC(=O)N1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(OC)cc13
InChIInChI=1S/C20H27NO3/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/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18-,20-/m0/s1
InChIKeyPQYFVPFRIKQRBG-QRFRQXIXSA-N
XLogP3.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(E)-1-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]but-2-en-1-one
CID 21457321
2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 159219100
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608634
tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 68576672
1H-indol-5-yl-[(1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methanone
CID 15974229
benzyl (1S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 131700320
benzyl (1R,9R,10R)-4-(2-methylpropanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519206

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of 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) is ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is CCOC(=O)N1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(OC)cc13.
What is the InChIKey of ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is PQYFVPFRIKQRBG-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H27NO3/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/h7-8,13,16,18H,3-6,9-12H2,1-2H3/t16-,18-,20-/m0/s1.
What are the key properties of ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 44537524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).