4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione

C19H25N3O3 — CID 7442447

IUPAC4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione
SMILESC[C@@H]1CCCN(C(=O)[C@@H](C)N2C(=O)CN(C)C(=O)c3ccccc32)C1
InChIInChI=1S/C19H25N3O3/c1-13-7-6-10-21(11-13)18(24)14(2)22-16-9-5-4-8-15(16)19(25)20(3)12-17(22)23/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyXKFZRYXBROYUBG-ZIAGYGMSSA-N
MW343.43 g/mol
LogP1.75
Rot. Bonds2

About 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione

4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 7442447) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione
PubChem CID7442447
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione
SMILESC[C@@H]1CCCN(C(=O)[C@@H](C)N2C(=O)CN(C)C(=O)c3ccccc32)C1
InChIInChI=1S/C19H25N3O3/c1-13-7-6-10-21(11-13)18(24)14(2)22-16-9-5-4-8-15(16)19(25)20(3)12-17(22)23/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyXKFZRYXBROYUBG-ZIAGYGMSSA-N
XLogP1.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
2-(benzimidazol-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46430300
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
1-(3-methylpiperidine-1-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336661
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 116656081
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
3-methyl-5-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53043794
(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one
CID 100830764
2-[(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232592
2-[(2R)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 9232599
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione (CID 7442447) is 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione is C[C@@H]1CCCN(C(=O)[C@@H](C)N2C(=O)CN(C)C(=O)c3ccccc32)C1.
What is the InChIKey of 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is XKFZRYXBROYUBG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-7-6-10-21(11-13)18(24)14(2)22-16-9-5-4-8-15(16)19(25)20(3)12-17(22)23/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione?
4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 343.43 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2R)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 7442447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).