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

C20H21NO2 — CID 2869257

IUPAC10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESCc1cc2c3c(c1)C1C=CCC1C(C(=O)O)N3CC1CC=CC21
InChIInChI=1S/C20H21NO2/c1-11-8-16-13-5-2-4-12(13)10-21-18(16)17(9-11)14-6-3-7-15(14)19(21)20(22)23/h2-3,5-6,8-9,12-15,19H,4,7,10H2,1H3,(H,22,23)
InChIKeyMWQDELXFQPFTJG-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.60
Rot. Bonds1

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

10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (PubChem CID 2869257) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 10-methyl-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 Name10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
PubChem CID2869257
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESCc1cc2c3c(c1)C1C=CCC1C(C(=O)O)N3CC1CC=CC21
InChIInChI=1S/C20H21NO2/c1-11-8-16-13-5-2-4-12(13)10-21-18(16)17(9-11)14-6-3-7-15(14)19(21)20(22)23/h2-3,5-6,8-9,12-15,19H,4,7,10H2,1H3,(H,22,23)
InChIKeyMWQDELXFQPFTJG-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 10-methyl-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 10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (CID 2869257) is 10-methyl-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 10-methyl-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 10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is Cc1cc2c3c(c1)C1C=CCC1C(C(=O)O)N3CC1CC=CC21.
What is the InChIKey of 10-methyl-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 MWQDELXFQPFTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-11-8-16-13-5-2-4-12(13)10-21-18(16)17(9-11)14-6-3-7-15(14)19(21)20(22)23/h2-3,5-6,8-9,12-15,19H,4,7,10H2,1H3,(H,22,23).
What are the key properties of 10-methyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
10-methyl-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 307.39 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-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 2869257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).