ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C23H27N5O5 — CID 55371049

IUPACethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C23H27N5O5/c1-3-33-20(30)18-14(2)24-15-8-4-5-9-16(15)25-19(18)26-17(29)10-13-28-21(31)23(27-22(28)32)11-6-7-12-23/h4-5,8-9,24H,3,6-7,10-13H2,1-2H3,(H,27,32)(H,25,26,29)
InChIKeyXCOORRORQXITQK-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55371049) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55371049
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Nameethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C23H27N5O5/c1-3-33-20(30)18-14(2)24-15-8-4-5-9-16(15)25-19(18)26-17(29)10-13-28-21(31)23(27-22(28)32)11-6-7-12-23/h4-5,8-9,24H,3,6-7,10-13H2,1-2H3,(H,27,32)(H,25,26,29)
InChIKeyXCOORRORQXITQK-UHFFFAOYSA-N
XLogP2.35
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55371049) is ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is XCOORRORQXITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-3-33-20(30)18-14(2)24-15-8-4-5-9-16(15)25-19(18)26-17(29)10-13-28-21(31)23(27-22(28)32)11-6-7-12-23/h4-5,8-9,24H,3,6-7,10-13H2,1-2H3,(H,27,32)(H,25,26,29).
What are the key properties of ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).