(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C21H17NO4 — CID 747840

IUPAC(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESCCN1C(=O)[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C1=O
InChIInChI=1S/C21H17NO4/c1-2-22-18(23)16-15-11-7-3-5-9-13(11)21(20(25)26,17(16)19(22)24)14-10-6-4-8-12(14)15/h3-10,15-17H,2H2,1H3,(H,25,26)/t15?,16-,17-,21?/m1/s1
InChIKeySUWFOEMUYHLGEC-CXIVCQEWSA-N
MW347.37 g/mol
LogP2.14
Rot. Bonds2

About (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 747840) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
PubChem CID747840
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESCCN1C(=O)[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C1=O
InChIInChI=1S/C21H17NO4/c1-2-22-18(23)16-15-11-7-3-5-9-13(11)21(20(25)26,17(16)19(22)24)14-10-6-4-8-12(14)15/h3-10,15-17H,2H2,1H3,(H,25,26)/t15?,16-,17-,21?/m1/s1
InChIKeySUWFOEMUYHLGEC-CXIVCQEWSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The IUPAC name of (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 747840) is (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.
What is the SMILES notation for (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The canonical SMILES for (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is CCN1C(=O)[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C1=O.
What is the InChIKey of (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The InChIKey is SUWFOEMUYHLGEC-CXIVCQEWSA-N. The full InChI is InChI=1S/C21H17NO4/c1-2-22-18(23)16-15-11-7-3-5-9-13(11)21(20(25)26,17(16)19(22)24)14-10-6-4-8-12(14)15/h3-10,15-17H,2H2,1H3,(H,25,26)/t15?,16-,17-,21?/m1/s1.
What are the key properties of (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 747840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).