3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H47Cl2FN6O5 — CID 149499544

About 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 149499544) has the molecular formula C48H47Cl2FN6O5 and a molecular weight of 877.84 g/mol. Its IUPAC name is 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 149499544
• Molecular Formula: C48H47Cl2FN6O5
• Molecular Weight: 877.84 g/mol
• Exact Mass: 876.30
• IUPAC Name: 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(NCCCCCC(=O)c4ccc([C@H]5C[C@H]6[C@@H](N5)[C@H](c5cccc(Cl)c5F)[C@]5(C(=O)Nc7cc(Cl)ccc75)N6CC5CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H47Cl2FN6O5/c49-29-17-18-33-37(22-29)54-47(62)48(33)42(31-7-4-8-34(50)43(31)51)44-39(57(48)24-26-11-12-26)23-36(53-44)27-13-15-28(16-14-27)40(58)10-2-1-3-21-52-35-9-5-6-30-32(35)25-56(46(30)61)38-19-20-41(59)55-45(38)60/h4-9,13-18,22,26,36,38-39,42,44,52-53H,1-3,10-12,19-21,23-25H2,(H,54,62)(H,55,59,60)/t36-,38?,39+,42+,44-,48-/m1/s1
• InChIKey: ZGSILSRRORIINN-VUSHXDLXSA-N
• XLogP: 7.88
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 149499544) is 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCCCCCC(=O)c4ccc([C@H]5C[C@H]6[C@@H](N5)[C@H](c5cccc(Cl)c5F)[C@]5(C(=O)Nc7cc(Cl)ccc75)N6CC5CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZGSILSRRORIINN-VUSHXDLXSA-N. The full InChI is InChI=1S/C48H47Cl2FN6O5/c49-29-17-18-33-37(22-29)54-47(62)48(33)42(31-7-4-8-34(50)43(31)51)44-39(57(48)24-26-11-12-26)23-36(53-44)27-13-15-28(16-14-27)40(58)10-2-1-3-21-52-35-9-5-6-30-32(35)25-56(46(30)61)38-19-20-41(59)55-45(38)60/h4-9,13-18,22,26,36,38-39,42,44,52-53H,1-3,10-12,19-21,23-25H2,(H,54,62)(H,55,59,60)/t36-,38?,39+,42+,44-,48-/m1/s1.

What are the key properties of 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 877.84 g/mol, XLogP of 7.88, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[6-[4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]phenyl]-6-oxohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 149499544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).