methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate

C21H23N2O3+ — CID 163121746

IUPACmethyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate
SMILESCOC(=O)C1=COC(C)C2C[NH+]3CC=c4c([nH]c5ccccc45)=C3CC12
InChIInChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-7,11-12,15-16,22H,8-10H2,1-2H3/p+1
InChIKeyFDGMGKDENCOJHE-UHFFFAOYSA-O
MW351.43 g/mol
LogP0.07
Rot. Bonds1

About methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate

methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate (PubChem CID 163121746) has the molecular formula C21H23N2O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate.

Molecular Properties

Compound Namemethyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate
PubChem CID163121746
Molecular FormulaC21H23N2O3+
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Namemethyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate
SMILESCOC(=O)C1=COC(C)C2C[NH+]3CC=c4c([nH]c5ccccc45)=C3CC12
InChIInChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-7,11-12,15-16,22H,8-10H2,1-2H3/p+1
InChIKeyFDGMGKDENCOJHE-UHFFFAOYSA-O
XLogP0.07
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate with MolForge

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Related Compounds

methyl (1S,15S,16R,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 11871583
methyl (15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate;chloride;hydrate
CID 90479252
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
methyl (15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 682644
CID 173113338
CID 173113338
methyl (1S,4aS,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-1H-pyrano[3,4-c]pyridine-4-carboxylate
CID 15726619
magnesium;dioxido(oxo)silane;methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
CID 88673819
methyl (1R,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 129416161
methyl (10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CID 5319855
(15R,16S)-N-ethyl-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxamide
CID 57410519
methyl (15R,16S)-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;molecular hydrogen
CID 160729954
methyl (1R,16S)-6,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate;molecular hydrogen
CID 160529241

Frequently Asked Questions

What is the IUPAC name of methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate?
The IUPAC name of methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate (CID 163121746) is methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate.
What is the SMILES notation for methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate?
The canonical SMILES for methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate is COC(=O)C1=COC(C)C2C[NH+]3CC=c4c([nH]c5ccccc45)=C3CC12.
What is the InChIKey of methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate?
The InChIKey is FDGMGKDENCOJHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-7,11-12,15-16,22H,8-10H2,1-2H3/p+1.
What are the key properties of methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate?
methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,10,18-hexaene-19-carboxylate is sourced from PubChem (CID 163121746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).