9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid

C21H23NO2 — CID 4533882

IUPAC9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESCc1cc(C)c2c3c1C1C=CCC1CN3C(C(=O)O)C1CC=CC21
InChIInChI=1S/C21H23NO2/c1-11-9-12(2)18-15-7-4-8-16(15)19(21(23)24)22-10-13-5-3-6-14(13)17(11)20(18)22/h3-4,6-7,9,13-16,19H,5,8,10H2,1-2H3,(H,23,24)
InChIKeyJAJKMVIDKDCQDH-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds1

About 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid

9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (PubChem CID 4533882) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.

Molecular Properties

Compound Name9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
PubChem CID4533882
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESCc1cc(C)c2c3c1C1C=CCC1CN3C(C(=O)O)C1CC=CC21
InChIInChI=1S/C21H23NO2/c1-11-9-12(2)18-15-7-4-8-16(15)19(21(23)24)22-10-13-5-3-6-14(13)17(11)20(18)22/h3-4,6-7,9,13-16,19H,5,8,10H2,1-2H3,(H,23,24)
InChIKeyJAJKMVIDKDCQDH-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-Methyl-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid
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2-Chloro-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[4,5]pyrido[3,2,1-ij]cyclopenta[c]quinoline-7-carboxylic acid
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7,9-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3125599
US10676458, Example 9
CID 131974911
8-iodo-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
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6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 4715352
6,9-Dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
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3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinoline-4-carboxylic acid
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4c,7,7a,8,10,10a,11,13a-Octahydrobenzo[f]cyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-8-carboxylic acid
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3b,6,6a,7,9,9a,10,12a-Octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The IUPAC name of 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (CID 4533882) is 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.
What is the SMILES notation for 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The canonical SMILES for 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is Cc1cc(C)c2c3c1C1C=CCC1CN3C(C(=O)O)C1CC=CC21.
What is the InChIKey of 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The InChIKey is JAJKMVIDKDCQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-11-9-12(2)18-15-7-4-8-16(15)19(21(23)24)22-10-13-5-3-6-14(13)17(11)20(18)22/h3-4,6-7,9,13-16,19H,5,8,10H2,1-2H3,(H,23,24).
What are the key properties of 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dimethyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is sourced from PubChem (CID 4533882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).