17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid

C21H27N2O3+ — CID 123256490

IUPAC17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
SMILESCCC1CC2CC3(C(=O)O)c4[nH]c5ccc(O)cc5c4CC[N+](C)(C2)C13
InChIInChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26)18-15(6-7-23(2,11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22H,3,6-8,10-11H2,1-2H3,(H-,24,25,26)/p+1
InChIKeyDXQFVSSWWQMMOB-UHFFFAOYSA-O
MW355.46 g/mol
LogP3.02
Rot. Bonds2

About 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid

17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid (PubChem CID 123256490) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid.

Molecular Properties

Compound Name17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
PubChem CID123256490
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
SMILESCCC1CC2CC3(C(=O)O)c4[nH]c5ccc(O)cc5c4CC[N+](C)(C2)C13
InChIInChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26)18-15(6-7-23(2,11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22H,3,6-8,10-11H2,1-2H3,(H-,24,25,26)/p+1
InChIKeyDXQFVSSWWQMMOB-UHFFFAOYSA-O
XLogP3.02
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 140621004
(1S,15R,16S)-17-ethyl-7-hydroxy-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid
CID 130356807
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
1-(hydroxymethyl)-12b-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-9-ol
CID 70395219
bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
CID 161411981

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
The IUPAC name of 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid (CID 123256490) is 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid.
What is the SMILES notation for 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
The canonical SMILES for 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid is CCC1CC2CC3(C(=O)O)c4[nH]c5ccc(O)cc5c4CC[N+](C)(C2)C13.
What is the InChIKey of 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
The InChIKey is DXQFVSSWWQMMOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26)18-15(6-7-23(2,11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22H,3,6-8,10-11H2,1-2H3,(H-,24,25,26)/p+1.
What are the key properties of 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid?
17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-7-hydroxy-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid is sourced from PubChem (CID 123256490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).