ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate

C21H24N4O4 — CID 42943697

IUPACethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C)CC(=O)N2c3ccccc3NC(=O)CC2C)nc1
InChIInChI=1S/C21H24N4O4/c1-4-29-21(28)15-9-10-18(22-12-15)24(3)13-20(27)25-14(2)11-19(26)23-16-7-5-6-8-17(16)25/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26)
InChIKeyUUPYLDLVUZANKP-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.46
Rot. Bonds5

About ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate

ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate (PubChem CID 42943697) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate
PubChem CID42943697
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C)CC(=O)N2c3ccccc3NC(=O)CC2C)nc1
InChIInChI=1S/C21H24N4O4/c1-4-29-21(28)15-9-10-18(22-12-15)24(3)13-20(27)25-14(2)11-19(26)23-16-7-5-6-8-17(16)25/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26)
InChIKeyUUPYLDLVUZANKP-UHFFFAOYSA-N
XLogP2.46
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate (CID 42943697) is ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C)CC(=O)N2c3ccccc3NC(=O)CC2C)nc1.
What is the InChIKey of ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate?
The InChIKey is UUPYLDLVUZANKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-29-21(28)15-9-10-18(22-12-15)24(3)13-20(27)25-14(2)11-19(26)23-16-7-5-6-8-17(16)25/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate?
ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 42943697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).