3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H27N5O4 — CID 167718402

IUPAC3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC[C@@H]5NCCC(=O)N[C@@H]5C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N5O4/c28-19-4-3-18(21(30)25-19)27-11-14-9-13(1-2-15(14)22(27)31)10-26-8-6-16-17(12-26)24-20(29)5-7-23-16/h1-2,9,16-18,23H,3-8,10-12H2,(H,24,29)(H,25,28,30)/t16-,17+,18?/m0/s1
InChIKeyUREORDCLCWEVRJ-MYFVLZFPSA-N
MW425.49 g/mol
LogP-0.50
Rot. Bonds3

About 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718402) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718402
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC[C@@H]5NCCC(=O)N[C@@H]5C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H27N5O4/c28-19-4-3-18(21(30)25-19)27-11-14-9-13(1-2-15(14)22(27)31)10-26-8-6-16-17(12-26)24-20(29)5-7-23-16/h1-2,9,16-18,23H,3-8,10-12H2,(H,24,29)(H,25,28,30)/t16-,17+,18?/m0/s1
InChIKeyUREORDCLCWEVRJ-MYFVLZFPSA-N
XLogP-0.50
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720479
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[5-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740163
3-[5-[[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736163
3-[6-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724018
3-[3-oxo-6-[[(3S)-3-propan-2-ylpiperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727302
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[[(3R,4R)-4-amino-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717028
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721276
3-[6-[[(4aS,7aR)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716084
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718402) is 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CC[C@@H]5NCCC(=O)N[C@@H]5C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UREORDCLCWEVRJ-MYFVLZFPSA-N. The full InChI is InChI=1S/C22H27N5O4/c28-19-4-3-18(21(30)25-19)27-11-14-9-13(1-2-15(14)22(27)31)10-26-8-6-16-17(12-26)24-20(29)5-7-23-16/h1-2,9,16-18,23H,3-8,10-12H2,(H,24,29)(H,25,28,30)/t16-,17+,18?/m0/s1.
What are the key properties of 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 425.49 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(5aR,9aS)-4-oxo-2,3,5,5a,6,8,9,9a-octahydro-1H-pyrido[3,4-b][1,4]diazepin-7-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).