methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C21H27N2O2+ — CID 135397910

IUPACmethyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5NC4C(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3/p+1/t14?,17?,19-,20-,21-/m0/s1
InChIKeyKLPWBLUBMBDQRI-VHHRJSTASA-O
MW339.46 g/mol
LogP1.53
Rot. Bonds2

About methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 135397910) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID135397910
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Namemethyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5NC4C(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3/p+1/t14?,17?,19-,20-,21-/m0/s1
InChIKeyKLPWBLUBMBDQRI-VHHRJSTASA-O
XLogP1.53
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389
methyl 14-hydroxy-15-methyl-8,17-diazapentacyclo[10.7.1.01,9.02,7.017,20]icosa-2,4,6-triene-10-carboxylate
CID 587926
methyl 4,4-diphenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
CID 132594646
methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870893
methyl (1S,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 15885170
methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
CID 173447867
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 67770098
methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 10723463
methyl (1R,12S,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 933008
dimethyl 4,4-diethyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10662291
methyl (1S,3S,8S)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-1-carboxylate
CID 129408698

Frequently Asked Questions

What is the IUPAC name of methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 135397910) is methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5NC4C(C(=O)OC)C1)[C@@H]32.
What is the InChIKey of methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is KLPWBLUBMBDQRI-VHHRJSTASA-O. The full InChI is InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3/p+1/t14?,17?,19-,20-,21-/m0/s1.
What are the key properties of methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12R,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 135397910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).