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

C26H47N7O2 — CID 163126952

IUPAC1-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
SMILESCN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2C1CCN2CC1CCCCN1
InChIInChI=1S/C26H47N7O2/c1-30-21(8-9-24(34)32-16-14-31(15-17-32)23-7-3-5-12-28-23)18-29-26(35)25-22(30)10-13-33(25)19-20-6-2-4-11-27-20/h20-23,25,27-28H,2-19H2,1H3,(H,29,35)
InChIKeyHUNZDMUKMVJXTE-UHFFFAOYSA-N
MW489.71 g/mol
LogP0.03
Rot. Bonds6

About 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

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 (PubChem CID 163126952) has the molecular formula C26H47N7O2 and a molecular weight of 489.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID163126952
Molecular FormulaC26H47N7O2
Molecular Weight489.71 g/mol
Exact Mass489.38
IUPAC Name1-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
SMILESCN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2C1CCN2CC1CCCCN1
InChIInChI=1S/C26H47N7O2/c1-30-21(8-9-24(34)32-16-14-31(15-17-32)23-7-3-5-12-28-23)18-29-26(35)25-22(30)10-13-33(25)19-20-6-2-4-11-27-20/h20-23,25,27-28H,2-19H2,1H3,(H,29,35)
InChIKeyHUNZDMUKMVJXTE-UHFFFAOYSA-N
XLogP0.03
TPSA83.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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]-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 163172253
methyl 1-[3-[6-(cyclopropylmethyl)-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 75111940
(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
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
(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
(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
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
(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
(2R,5aR,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-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 163147073
1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(CCC(=O)N2CCN(C3CCCCN3)CC2)CNC(=O)C2C1CCN2CC1CCCCN1.
What is the InChIKey of 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?
The InChIKey is HUNZDMUKMVJXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O2/c1-30-21(8-9-24(34)32-16-14-31(15-17-32)23-7-3-5-12-28-23)18-29-26(35)25-22(30)10-13-33(25)19-20-6-2-4-11-27-20/h20-23,25,27-28H,2-19H2,1H3,(H,29,35).
What are the key properties of 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?
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 has a molecular weight of 489.71 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-6-(piperidin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 163126952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).