methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

C21H24N2O4 — CID 102239681

IUPACmethyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4C(O)CN(C2=O)[C@@H]13
InChIInChI=1S/C21H24N2O4/c1-3-11-8-12-9-21(20(26)27-2)17-16(13-6-4-5-7-14(13)22-17)15(24)10-23(18(11)21)19(12)25/h4-7,11-12,15,18,22,24H,3,8-10H2,1-2H3/t11-,12+,15?,18-,21+/m0/s1
InChIKeyWPAFASNFOAYXNJ-KFPATTCQSA-N
MW368.43 g/mol
LogP2.27
Rot. Bonds2

About methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 102239681) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
PubChem CID102239681
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4C(O)CN(C2=O)[C@@H]13
InChIInChI=1S/C21H24N2O4/c1-3-11-8-12-9-21(20(26)27-2)17-16(13-6-4-5-7-14(13)22-17)15(24)10-23(18(11)21)19(12)25/h4-7,11-12,15,18,22,24H,3,8-10H2,1-2H3/t11-,12+,15?,18-,21+/m0/s1
InChIKeyWPAFASNFOAYXNJ-KFPATTCQSA-N
XLogP2.27
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,11R,15R,17S,18S)-17-ethyl-11-hydroxy-6-methoxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 163105919
methyl (1S,15R,17S,18S)-17-ethyl-11-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163067417
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
methyl 17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 75048817
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
methyl (1S,15S,17R)-17-[2-(trifluoromethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166867252
methyl 17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 20642900
methyl (2R,3R,9R,10R,13R)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylate
CID 177410593

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 102239681) is methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4C(O)CN(C2=O)[C@@H]13.
What is the InChIKey of methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
The InChIKey is WPAFASNFOAYXNJ-KFPATTCQSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-11-8-12-9-21(20(26)27-2)17-16(13-6-4-5-7-14(13)22-17)15(24)10-23(18(11)21)19(12)25/h4-7,11-12,15,18,22,24H,3,8-10H2,1-2H3/t11-,12+,15?,18-,21+/m0/s1.
What are the key properties of methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?
methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,17S,18S)-17-ethyl-11-hydroxy-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 102239681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).