2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid

C24H23NO4 — CID 2902863

IUPAC2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C24H23NO4/c1-12(2)11-17(24(28)29)25-22(26)20-18-13-7-3-4-8-14(13)19(21(20)23(25)27)16-10-6-5-9-15(16)18/h3-10,12,17-21H,11H2,1-2H3,(H,28,29)
InChIKeyPGJVHPHCIWSPOX-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.38
Rot. Bonds4

About 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid (PubChem CID 2902863) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid
PubChem CID2902863
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C24H23NO4/c1-12(2)11-17(24(28)29)25-22(26)20-18-13-7-3-4-8-14(13)19(21(20)23(25)27)16-10-6-5-9-15(16)18/h3-10,12,17-21H,11H2,1-2H3,(H,28,29)
InChIKeyPGJVHPHCIWSPOX-UHFFFAOYSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid (CID 2902863) is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid?
The InChIKey is PGJVHPHCIWSPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-12(2)11-17(24(28)29)25-22(26)20-18-13-7-3-4-8-14(13)19(21(20)23(25)27)16-10-6-5-9-15(16)18/h3-10,12,17-21H,11H2,1-2H3,(H,28,29).
What are the key properties of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid?
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoic acid is sourced from PubChem (CID 2902863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).