methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

C22H26N2O4 — CID 10317757

IUPACmethyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCC[C@@]12CCCN3CC[C@]45c6ccccc6N(C)[C@H]4[C@](C(=O)OC)(O[C@@]315)C2=O
InChIInChI=1S/C22H26N2O4/c1-4-19-10-7-12-24-13-11-20-14-8-5-6-9-15(14)23(2)16(20)21(17(19)25,18(26)27-3)28-22(19,20)24/h5-6,8-9,16H,4,7,10-13H2,1-3H3/t16-,19+,20+,21+,22+/m1/s1
InChIKeyQJLQHFLRJHRSID-RESYIPQXSA-N
MW382.46 g/mol
LogP1.86
Rot. Bonds2

About methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (PubChem CID 10317757) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
PubChem CID10317757
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCC[C@@]12CCCN3CC[C@]45c6ccccc6N(C)[C@H]4[C@](C(=O)OC)(O[C@@]315)C2=O
InChIInChI=1S/C22H26N2O4/c1-4-19-10-7-12-24-13-11-20-14-8-5-6-9-15(14)23(2)16(20)21(17(19)25,18(26)27-3)28-22(19,20)24/h5-6,8-9,16H,4,7,10-13H2,1-3H3/t16-,19+,20+,21+,22+/m1/s1
InChIKeyQJLQHFLRJHRSID-RESYIPQXSA-N
XLogP1.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate with MolForge

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Related Compounds

methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 134867257
methyl (2R,10S,17S,18S)-17-ethyl-3-methyl-14-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 134939099
ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 101351403
ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 101399223
methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 162873025
methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163058107
dimethyl 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320
1-(17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl)ethanone
CID 628300
methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 139114739
methyl (1R,12S,19S)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11210355
dimethyl (1R,9S,14S)-8-methyl-14-[(E)-2-phenylethenyl]-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
CID 10906392
dimethyl (1R,9S,12R)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate
CID 146160086

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The IUPAC name of methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (CID 10317757) is methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is CC[C@@]12CCCN3CC[C@]45c6ccccc6N(C)[C@H]4[C@](C(=O)OC)(O[C@@]315)C2=O.
What is the InChIKey of methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The InChIKey is QJLQHFLRJHRSID-RESYIPQXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-19-10-7-12-24-13-11-20-14-8-5-6-9-15(14)23(2)16(20)21(17(19)25,18(26)27-3)28-22(19,20)24/h5-6,8-9,16H,4,7,10-13H2,1-3H3/t16-,19+,20+,21+,22+/m1/s1.
What are the key properties of methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is sourced from PubChem (CID 10317757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).