methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate

C18H21NO4 — CID 135066592

IUPACmethyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
SMILESCC[C@@]12c3cc(OC)ccc3N(C(=O)OC)[C@@]13CCC(=O)C[C@@H]23
InChIInChI=1S/C18H21NO4/c1-4-17-13-10-12(22-2)5-6-14(13)19(16(21)23-3)18(17)8-7-11(20)9-15(17)18/h5-6,10,15H,4,7-9H2,1-3H3/t15-,17-,18+/m0/s1
InChIKeyUKZGGZSQCXXMMH-RYQLBKOJSA-N
MW315.37 g/mol
LogP3.05
Rot. Bonds2

About methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate

methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate (PubChem CID 135066592) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
PubChem CID135066592
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
SMILESCC[C@@]12c3cc(OC)ccc3N(C(=O)OC)[C@@]13CCC(=O)C[C@@H]23
InChIInChI=1S/C18H21NO4/c1-4-17-13-10-12(22-2)5-6-14(13)19(16(21)23-3)18(17)8-7-11(20)9-15(17)18/h5-6,10,15H,4,7-9H2,1-3H3/t15-,17-,18+/m0/s1
InChIKeyUKZGGZSQCXXMMH-RYQLBKOJSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
CID 102223717
methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate
CID 163061978
1-ethyl-6-methoxy-2,3-dihydroindene-1-carboxamide
CID 176955312
tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
CID 102113031
4-(2-amino-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl)oxybutanoic acid
CID 141198411
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
1-ethyl-7-methoxy-4-oxo-2,3-dihydronaphthalene-1-carboxamide
CID 172861963
2-[1-(5-methoxy-2-piperidin-1-ylphenyl)cyclopropyl]acetic acid
CID 117467602
4-ethyl-4-hydroxy-7-methoxy-2,3-dihydroquinoline-1-carboxylic acid
CID 18704922
6-methoxy-3-methyl-N-propyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110663101
(3aS,8bR)-8b-ethyl-7-methoxy-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 122231230
N-(2,6-dioxopiperidin-3-yl)-2-ethyl-4-methoxybenzamide
CID 171788521

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
The IUPAC name of methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate (CID 135066592) is methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
The canonical SMILES for methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate is CC[C@@]12c3cc(OC)ccc3N(C(=O)OC)[C@@]13CCC(=O)C[C@@H]23.
What is the InChIKey of methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
The InChIKey is UKZGGZSQCXXMMH-RYQLBKOJSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-17-13-10-12(22-2)5-6-14(13)19(16(21)23-3)18(17)8-7-11(20)9-15(17)18/h5-6,10,15H,4,7-9H2,1-3H3/t15-,17-,18+/m0/s1.
What are the key properties of methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate?
methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S)-9-ethyl-6-methoxy-12-oxo-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate is sourced from PubChem (CID 135066592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).