ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate

C17H21N2O2+ — CID 6935927

IUPACethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@@H]3CCC1
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)11-6-7-15-13(10-11)12-4-3-5-14-16(12)19(15)9-8-18-14/h6-7,10,14,18H,2-5,8-9H2,1H3/p+1/t14-/m1/s1
InChIKeyHHFYDXQZAAYDIX-CQSZACIVSA-O
MW285.37 g/mol
LogP1.77
Rot. Bonds2

About ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate

ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate (PubChem CID 6935927) has the molecular formula C17H21N2O2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
PubChem CID6935927
Molecular FormulaC17H21N2O2+
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Nameethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@@H]3CCC1
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)11-6-7-15-13(10-11)12-4-3-5-14-16(12)19(15)9-8-18-14/h6-7,10,14,18H,2-5,8-9H2,1H3/p+1/t14-/m1/s1
InChIKeyHHFYDXQZAAYDIX-CQSZACIVSA-O
XLogP1.77
TPSA47.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid
CID 3297145
(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide
CID 7542883
(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine
CID 6934280
ethyl 1,4-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene-13-carboxylate
CID 4213779
ethyl (5S)-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 1207854
(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene
CID 6984827
1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride
CID 44654830
ethyl 9-acetyl-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 10401684
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate
CID 31113864
ethyl (8R)-8-cyano-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 26342306
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
The IUPAC name of ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate (CID 6935927) is ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate.
What is the SMILES notation for ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
The canonical SMILES for ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate is CCOC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@@H]3CCC1.
What is the InChIKey of ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
The InChIKey is HHFYDXQZAAYDIX-CQSZACIVSA-O. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-17(20)11-6-7-15-13(10-11)12-4-3-5-14-16(12)19(15)9-8-18-14/h6-7,10,14,18H,2-5,8-9H2,1H3/p+1/t14-/m1/s1.
What are the key properties of ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate?
ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate is sourced from PubChem (CID 6935927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).