(1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26N4O5 — CID 127253133

IUPAC(1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)[C@@H](C(=O)N1CC2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H26N4O5/c1-14(2)21(27-13-16-5-3-4-6-18(16)22(27)29)24(31)25-10-15-9-17(12-25)19-7-8-20(28(32)33)23(30)26(19)11-15/h3-8,14-15,17,21H,9-13H2,1-2H3/t15?,17-,21-/m0/s1
InChIKeyUWQITYYDGMLSCI-DJYSHGJYSA-N
MW450.50 g/mol
LogP2.38
Rot. Bonds4

About (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 127253133) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID127253133
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)[C@@H](C(=O)N1CC2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H26N4O5/c1-14(2)21(27-13-16-5-3-4-6-18(16)22(27)29)24(31)25-10-15-9-17(12-25)19-7-8-20(28(32)33)23(30)26(19)11-15/h3-8,14-15,17,21H,9-13H2,1-2H3/t15?,17-,21-/m0/s1
InChIKeyUWQITYYDGMLSCI-DJYSHGJYSA-N
XLogP2.38
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 127253133) is (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)[C@@H](C(=O)N1CC2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2)N1Cc2ccccc2C1=O.
What is the InChIKey of (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UWQITYYDGMLSCI-DJYSHGJYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14(2)21(27-13-16-5-3-4-6-18(16)22(27)29)24(31)25-10-15-9-17(12-25)19-7-8-20(28(32)33)23(30)26(19)11-15/h3-8,14-15,17,21H,9-13H2,1-2H3/t15?,17-,21-/m0/s1.
What are the key properties of (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 450.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-11-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 127253133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).