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

C21H19NO3 — CID 102014574

IUPAC(15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCN1C(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C21H19NO3/c1-2-22-19(24)17-16-12-7-3-5-9-14(12)21(11-23,18(17)20(22)25)15-10-6-4-8-13(15)16/h3-10,16-18,23H,2,11H2,1H3/t16?,17-,18+,21?/m1/s1
InChIKeyCAMIWKKHCMJHBV-IOBOIYPZSA-N
MW333.39 g/mol
LogP2.05
Rot. Bonds2

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

(15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102014574) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102014574
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name(15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCN1C(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C21H19NO3/c1-2-22-19(24)17-16-12-7-3-5-9-14(12)21(11-23,18(17)20(22)25)15-10-6-4-8-13(15)16/h3-10,16-18,23H,2,11H2,1H3/t16?,17-,18+,21?/m1/s1
InChIKeyCAMIWKKHCMJHBV-IOBOIYPZSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102014574) is (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCN1C(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is CAMIWKKHCMJHBV-IOBOIYPZSA-N. The full InChI is InChI=1S/C21H19NO3/c1-2-22-19(24)17-16-12-7-3-5-9-14(12)21(11-23,18(17)20(22)25)15-10-6-4-8-13(15)16/h3-10,16-18,23H,2,11H2,1H3/t16?,17-,18+,21?/m1/s1.
What are the key properties of (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 333.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 102014574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).