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

C22H26N2O4 — CID 134939099

IUPACmethyl (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
SMILESCC[C@]12CCC(=O)N3CC[C@]45c6ccccc6N(C)[C@H]4C(C(=O)OC)(C1)O[C@@]325
InChIInChI=1S/C22H26N2O4/c1-4-19-10-9-16(25)24-12-11-20-14-7-5-6-8-15(14)23(2)17(20)21(13-19,18(26)27-3)28-22(19,20)24/h5-8,17H,4,9-13H2,1-3H3/t17-,19+,20+,21?,22+/m1/s1
InChIKeyXNWCEJJOMMFEOF-WSQOAJRXSA-N
MW382.46 g/mol
LogP2.21
Rot. Bonds2

About 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

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 (PubChem CID 134939099) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134939099
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (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
SMILESCC[C@]12CCC(=O)N3CC[C@]45c6ccccc6N(C)[C@H]4C(C(=O)OC)(C1)O[C@@]325
InChIInChI=1S/C22H26N2O4/c1-4-19-10-9-16(25)24-12-11-20-14-7-5-6-8-15(14)23(2)17(20)21(13-19,18(26)27-3)28-22(19,20)24/h5-8,17H,4,9-13H2,1-3H3/t17-,19+,20+,21?,22+/m1/s1
InChIKeyXNWCEJJOMMFEOF-WSQOAJRXSA-N
XLogP2.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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 (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 (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 101403022
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
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
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
dimethyl 1-acetyl-2,3-dihydroquinoline-4,4-dicarboxylate
CID 177432237
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 (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
CID 125117119
15-ethyl-9-hydroxy-1,11-diazapentacyclo[9.7.1.02,7.08,19.015,19]nonadeca-2,4,6-triene-10,18-dione
CID 78156562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]12CCC(=O)N3CC[C@]45c6ccccc6N(C)[C@H]4C(C(=O)OC)(C1)O[C@@]325.
What is the InChIKey of 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?
The InChIKey is XNWCEJJOMMFEOF-WSQOAJRXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-19-10-9-16(25)24-12-11-20-14-7-5-6-8-15(14)23(2)17(20)21(13-19,18(26)27-3)28-22(19,20)24/h5-8,17H,4,9-13H2,1-3H3/t17-,19+,20+,21?,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.46 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134939099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).