1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one

C20H36N6O2 — CID 163172253

IUPAC1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2NCCC21
InChIInChI=1S/C20H36N6O2/c1-24-15(14-23-20(28)19-16(24)7-9-22-19)5-6-18(27)26-12-10-25(11-13-26)17-4-2-3-8-21-17/h15-17,19,21-22H,2-14H2,1H3,(H,23,28)
InChIKeyVKGHMJCJRAXHNY-UHFFFAOYSA-N
MW392.55 g/mol
LogP-0.83
Rot. Bonds4

About 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one

1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 163172253) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID163172253
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2NCCC21
InChIInChI=1S/C20H36N6O2/c1-24-15(14-23-20(28)19-16(24)7-9-22-19)5-6-18(27)26-12-10-25(11-13-26)17-4-2-3-8-21-17/h15-17,19,21-22H,2-14H2,1H3,(H,23,28)
InChIKeyVKGHMJCJRAXHNY-UHFFFAOYSA-N
XLogP-0.83
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(2S,5aS,8aS)-1,6-dimethyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163175996
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(piperidin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163126952
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-6-(thiadiazolidin-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163139850
(4S,7S,8aR)-7-amino-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 163139955
3-(1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 75111789
(2S,5aS,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361139
methyl 1-[3-(6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl)propanoyl]piperidine-4-carboxylate
CID 75111944
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361193
(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162796510
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one (CID 163172253) is 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one is CN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2NCCC21.
What is the InChIKey of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is VKGHMJCJRAXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-24-15(14-23-20(28)19-16(24)7-9-22-19)5-6-18(27)26-12-10-25(11-13-26)17-4-2-3-8-21-17/h15-17,19,21-22H,2-14H2,1H3,(H,23,28).
What are the key properties of 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 392.55 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 163172253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).