3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C44H48N6O4 — CID 146566218

About 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 146566218) has the molecular formula C44H48N6O4 and a molecular weight of 724.91 g/mol. Its IUPAC name is 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 146566218
• Molecular Formula: C44H48N6O4
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.37
• IUPAC Name: 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(CNC3CCN(c4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C44H48N6O4/c1-2-36(30-6-4-3-5-7-30)42(32-10-14-35(51)15-11-32)31-8-12-34(13-9-31)48-23-20-29(21-24-48)26-45-33-22-25-49(27-33)40-18-16-37-38(46-40)28-50(44(37)54)39-17-19-41(52)47-43(39)53/h3-16,18,29,33,39,45,51H,2,17,19-28H2,1H3,(H,47,52,53)
• InChIKey: WMFRHCHOAIQVRF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 146566218) is 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(CNC3CCN(c4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The InChIKey is WMFRHCHOAIQVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N6O4/c1-2-36(30-6-4-3-5-7-30)42(32-10-14-35(51)15-11-32)31-8-12-34(13-9-31)48-23-20-29(21-24-48)26-45-33-22-25-49(27-33)40-18-16-37-38(46-40)28-50(44(37)54)39-17-19-41(52)47-43(39)53/h3-16,18,29,33,39,45,51H,2,17,19-28H2,1H3,(H,47,52,53).

What are the key properties of 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 724.91 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[1-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methylamino]pyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).