methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C21H25N2O3+ — CID 25200666

IUPACmethyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32
InChIInChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyFXUFRJQCBVSCRZ-ACRUOGEOSA-O
MW353.44 g/mol
LogP1.51
Rot. Bonds2

About methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 25200666) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID25200666
Molecular FormulaC21H25N2O3+
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32
InChIInChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1
InChIKeyFXUFRJQCBVSCRZ-ACRUOGEOSA-O
XLogP1.51
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 25200666) is methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CC[C@]12C=CC[NH+]3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)ccc14)[C@@H]32.
What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The InChIKey is FXUFRJQCBVSCRZ-ACRUOGEOSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1.
What are the key properties of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 25200666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).