ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate

C24H31N2O3+ — CID 102357237

IUPACethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
SMILESC/C=C1\C[N+]2(C)C3Cc4c(n(C)c5c(OC)cccc45)[C@@H]2C[C@@H]1C3C(=O)OCC
InChIInChI=1S/C24H31N2O3/c1-6-14-13-26(4)18-12-17-15-9-8-10-20(28-5)23(15)25(3)22(17)19(26)11-16(14)21(18)24(27)29-7-2/h6,8-10,16,18-19,21H,7,11-13H2,1-5H3/q+1/b14-6+/t16-,18?,19-,21?,26?/m0/s1
InChIKeyQYLOWVPDEGEWFW-DAXJUTDDSA-N
MW395.52 g/mol
LogP3.76
Rot. Bonds3

About ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate

ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate (PubChem CID 102357237) has the molecular formula C24H31N2O3+ and a molecular weight of 395.52 g/mol. Its IUPAC name is ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
PubChem CID102357237
Molecular FormulaC24H31N2O3+
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Nameethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
SMILESC/C=C1\C[N+]2(C)C3Cc4c(n(C)c5c(OC)cccc45)[C@@H]2C[C@@H]1C3C(=O)OCC
InChIInChI=1S/C24H31N2O3/c1-6-14-13-26(4)18-12-17-15-9-8-10-20(28-5)23(15)25(3)22(17)19(26)11-16(14)21(18)24(27)29-7-2/h6,8-10,16,18-19,21H,7,11-13H2,1-5H3/q+1/b14-6+/t16-,18?,19-,21?,26?/m0/s1
InChIKeyQYLOWVPDEGEWFW-DAXJUTDDSA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate with MolForge

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Related Compounds

methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 11625398
[(1R,12R,13R,14S,15E)-15-ethylidene-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 18389359
ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54371602
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,12R,14S,15E,18S)-15-ethylidene-10-[(1S,12R,14S,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 46881335
diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
CID 124566665
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
ethyl 4-(2-methoxyphenyl)-1-methylpyrrolidine-3-carboxylate
CID 134162395
(1S,12S,13R,14S,15E,17S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 124934917
methyl (1S,12S,14S,15Z)-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 44584238
2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102090614

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
The IUPAC name of ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate (CID 102357237) is ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate.
What is the SMILES notation for ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
The canonical SMILES for ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate is C/C=C1\C[N+]2(C)C3Cc4c(n(C)c5c(OC)cccc45)[C@@H]2C[C@@H]1C3C(=O)OCC.
What is the InChIKey of ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
The InChIKey is QYLOWVPDEGEWFW-DAXJUTDDSA-N. The full InChI is InChI=1S/C24H31N2O3/c1-6-14-13-26(4)18-12-17-15-9-8-10-20(28-5)23(15)25(3)22(17)19(26)11-16(14)21(18)24(27)29-7-2/h6,8-10,16,18-19,21H,7,11-13H2,1-5H3/q+1/b14-6+/t16-,18?,19-,21?,26?/m0/s1.
What are the key properties of ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate is sourced from PubChem (CID 102357237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).