5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

C45H50N4O4 — CID 159324259

About 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 159324259) has the molecular formula C45H50N4O4 and a molecular weight of 710.92 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• PubChem CID: 159324259
• Molecular Formula: C45H50N4O4
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.38
• IUPAC Name: 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
• SMILES: C=C1CC[C@H](N2Cc3cc(CCN4CCCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H50N4O4/c1-31-8-19-42(44(51)46-31)49-30-36-28-32(9-16-41(36)45(49)52)20-23-47-21-5-22-48(25-24-47)26-27-53-38-14-10-34(11-15-38)43-39(33-6-3-2-4-7-33)17-12-35-29-37(50)13-18-40(35)43/h2-4,6-7,9-11,13-16,18,28-29,39,42-43,50H,1,5,8,12,17,19-27,30H2,(H,46,51)/t39-,42-,43+/m0/s1
• InChIKey: ROORXVVWJZHZKI-KLFLNDONSA-N
• XLogP: 6.63
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The IUPAC name of 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 159324259) is 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3cc(CCN4CCCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

The InChIKey is ROORXVVWJZHZKI-KLFLNDONSA-N. The full InChI is InChI=1S/C45H50N4O4/c1-31-8-19-42(44(51)46-31)49-30-36-28-32(9-16-41(36)45(49)52)20-23-47-21-5-22-48(25-24-47)26-27-53-38-14-10-34(11-15-38)43-39(33-6-3-2-4-7-33)17-12-35-29-37(50)13-18-40(35)43/h2-4,6-7,9-11,13-16,18,28-29,39,42-43,50H,1,5,8,12,17,19-27,30H2,(H,46,51)/t39-,42-,43+/m0/s1.

What are the key properties of 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?

5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 710.92 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 159324259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).