methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate

C19H23N3O5 — CID 71829679

IUPACmethyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1
InChIInChI=1S/C19H23N3O5/c1-27-17(24)10-12-6-8-22(9-7-12)16(23)11-15-19(26)20-14-5-3-2-4-13(14)18(25)21-15/h2-5,12,15H,6-11H2,1H3,(H,20,26)(H,21,25)/t15-/m1/s1
InChIKeyODYIFIJBBTZPTE-OAHLLOKOSA-N
MW373.41 g/mol
LogP0.93
Rot. Bonds4

About methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate

methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate (PubChem CID 71829679) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate
PubChem CID71829679
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1
InChIInChI=1S/C19H23N3O5/c1-27-17(24)10-12-6-8-22(9-7-12)16(23)11-15-19(26)20-14-5-3-2-4-13(14)18(25)21-15/h2-5,12,15H,6-11H2,1H3,(H,20,26)(H,21,25)/t15-/m1/s1
InChIKeyODYIFIJBBTZPTE-OAHLLOKOSA-N
XLogP0.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99871505
(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51048654
3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831272
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 75531953
(3R)-3-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829693
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
ethyl 4-[[2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 110209725
3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 118986171
(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870988
(3R)-3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870989
(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91636914
3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate (CID 71829679) is methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1.
What is the InChIKey of methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate?
The InChIKey is ODYIFIJBBTZPTE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-27-17(24)10-12-6-8-22(9-7-12)16(23)11-15-19(26)20-14-5-3-2-4-13(14)18(25)21-15/h2-5,12,15H,6-11H2,1H3,(H,20,26)(H,21,25)/t15-/m1/s1.
What are the key properties of methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate?
methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate has a molecular weight of 373.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate is sourced from PubChem (CID 71829679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).