methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C19H24N4O5 — CID 47010488

IUPACmethyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C19H24N4O5/c1-12-9-16(24)21-13-5-3-4-6-14(13)23(12)17(25)11-22-8-7-20-19(27)15(22)10-18(26)28-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,27)(H,21,24)
InChIKeyBRDTVUGTCYBFNN-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.11
Rot. Bonds4

About methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 47010488) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID47010488
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Namemethyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1CC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C19H24N4O5/c1-12-9-16(24)21-13-5-3-4-6-14(13)23(12)17(25)11-22-8-7-20-19(27)15(22)10-18(26)28-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,27)(H,21,24)
InChIKeyBRDTVUGTCYBFNN-UHFFFAOYSA-N
XLogP0.11
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R)-1-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 39975651
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560174
(4R)-5-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95333221
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55382185
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4S)-4-methyl-5-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7101275
(4S)-5-[2-(4-benzoylpiperazin-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7345011
(4R)-4-methyl-5-[2-(4-phenylpiperazin-1-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7085206
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
methyl 2-[3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 47010478
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 47010488) is methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1CC(=O)N1c2ccccc2NC(=O)CC1C.
What is the InChIKey of methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BRDTVUGTCYBFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-12-9-16(24)21-13-5-3-4-6-14(13)23(12)17(25)11-22-8-7-20-19(27)15(22)10-18(26)28-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,27)(H,21,24).
What are the key properties of methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 388.42 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 47010488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).