methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate

C21H26N2O4 — CID 56950085

IUPACmethyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate
SMILESCC[C@@H]1CN2[C@H](OC)Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C21H26N2O4/c1-4-12-11-23-18(26-2)10-15-13-7-5-6-8-16(13)22-19(15)17(24)9-14(12)20(23)21(25)27-3/h5-8,12,14,18,20,22H,4,9-11H2,1-3H3/t12-,14+,18-,20-/m1/s1
InChIKeyWUEJOAVCVVQPME-AFAYAXFZSA-N
MW370.45 g/mol
LogP2.77
Rot. Bonds3

About methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate

methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate (PubChem CID 56950085) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate
PubChem CID56950085
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate
SMILESCC[C@@H]1CN2[C@H](OC)Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C21H26N2O4/c1-4-12-11-23-18(26-2)10-15-13-7-5-6-8-16(13)22-19(15)17(24)9-14(12)20(23)21(25)27-3/h5-8,12,14,18,20,22H,4,9-11H2,1-3H3/t12-,14+,18-,20-/m1/s1
InChIKeyWUEJOAVCVVQPME-AFAYAXFZSA-N
XLogP2.77
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate with MolForge

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Related Compounds

methyl (1S,15R,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 3054498
methyl (1S,14S,15S,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 45268651
methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride
CID 21153058
methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
CID 102278641
methyl (1S,14R,18R)-15-formyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaene-18-carboxylate
CID 102061537
(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one
CID 177482511
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (1S,14S,18S)-15-ethylidene-18-(hydroxymethyl)-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162930362
methyl (1S,15E)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 5383814

Frequently Asked Questions

What is the IUPAC name of methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate?
The IUPAC name of methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate (CID 56950085) is methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate.
What is the SMILES notation for methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate?
The canonical SMILES for methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate is CC[C@@H]1CN2[C@H](OC)Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC.
What is the InChIKey of methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate?
The InChIKey is WUEJOAVCVVQPME-AFAYAXFZSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-12-11-23-18(26-2)10-15-13-7-5-6-8-16(13)22-19(15)17(24)9-14(12)20(23)21(25)27-3/h5-8,12,14,18,20,22H,4,9-11H2,1-3H3/t12-,14+,18-,20-/m1/s1.
What are the key properties of methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate?
methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate is sourced from PubChem (CID 56950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).