methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

C21H25N2O3+ — CID 163175495

IUPACmethyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6[NH+](O)[C@]15[C@H]2C)[C@@H]43
InChIInChI=1S/C21H24N2O3/c1-13-19-8-5-10-22-11-9-20(18(19)22)14-6-3-4-7-16(14)23(25)21(13,20)15(12-19)17(24)26-2/h3-8,13,15,18,25H,9-12H2,1-2H3/p+1/t13-,15-,18-,19-,20+,21+/m0/s1
InChIKeyXBTLJNCJTKVFAE-SBTGKJMVSA-O
MW353.44 g/mol
LogP1.06
Rot. Bonds1

About methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate (PubChem CID 163175495) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
PubChem CID163175495
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Namemethyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6[NH+](O)[C@]15[C@H]2C)[C@@H]43
InChIInChI=1S/C21H24N2O3/c1-13-19-8-5-10-22-11-9-20(18(19)22)14-6-3-4-7-16(14)23(25)21(13,20)15(12-19)17(24)26-2/h3-8,13,15,18,25H,9-12H2,1-2H3/p+1/t13-,15-,18-,19-,20+,21+/m0/s1
InChIKeyXBTLJNCJTKVFAE-SBTGKJMVSA-O
XLogP1.06
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (1R,10R,12R,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 162417543
[(1R,9R,10R,12R,19S,20R)-8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl]methyl acetate
CID 101287829
(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate
CID 607874
dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate
CID 11973141
(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene
CID 22216588
methyl (1R,9S,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722865
methyl (1S,9R,10R,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 22216320
methyl (9S,12R,19S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 139291817
methyl (1R,9S,10R,12R,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 99722867
methyl (1S,9R,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163006826
(1S,10R,13R)-12-methyl-8,17-diazahexacyclo[11.6.1.110,13.01,10.02,7.017,20]henicosa-2,4,6,14-tetraene-9,11-dione
CID 146158479
methyl (9R,21R)-2-acetyl-15-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213021

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate (CID 163175495) is methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate is COC(=O)[C@@H]1C[C@@]23C=CCN4CC[C@@]5(c6ccccc6[NH+](O)[C@]15[C@H]2C)[C@@H]43.
What is the InChIKey of methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is XBTLJNCJTKVFAE-SBTGKJMVSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-13-19-8-5-10-22-11-9-20(18(19)22)14-6-3-4-7-16(14)23(25)21(13,20)15(12-19)17(24)26-2/h3-8,13,15,18,25H,9-12H2,1-2H3/p+1/t13-,15-,18-,19-,20+,21+/m0/s1.
What are the key properties of methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate?
methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 163175495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).