ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione

C24H31N5O4 — CID 143510425

About ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione

ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione (PubChem CID 143510425) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione
• PubChem CID: 143510425
• Molecular Formula: C24H31N5O4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.24
• IUPAC Name: ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione
• SMILES: CC.CNC1=C(/C=C/[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)CCCN=C1
• InChI: InChI=1S/C22H25N5O4.C2H6/c1-23-18-11-24-9-3-4-14(18)7-8-22(20(29)25-21(30)26-22)13-27-12-15-5-6-16(31-2)10-17(15)19(27)28;1-2/h5-8,10-11,23H,3-4,9,12-13H2,1-2H3,(H2,25,26,29,30);1-2H3/b8-7+;/t22-;/m1./s1
• InChIKey: WBSSEEXUEDJWCG-MQWYMODWSA-N
• XLogP: 2.15
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione?

The IUPAC name of ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione (CID 143510425) is ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione.

What is the SMILES notation for ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione?

The canonical SMILES for ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione is CC.CNC1=C(/C=C/[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)CCCN=C1.

What is the InChIKey of ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione?

The InChIKey is WBSSEEXUEDJWCG-MQWYMODWSA-N. The full InChI is InChI=1S/C22H25N5O4.C2H6/c1-23-18-11-24-9-3-4-14(18)7-8-22(20(29)25-21(30)26-22)13-27-12-15-5-6-16(31-2)10-17(15)19(27)28;1-2/h5-8,10-11,23H,3-4,9,12-13H2,1-2H3,(H2,25,26,29,30);1-2H3/b8-7+;/t22-;/m1./s1.

What are the key properties of ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione?

ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[(E)-2-[6-(methylamino)-3,4-dihydro-2H-azepin-5-yl]ethenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143510425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).