7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C36H36Cl2N8O5 — CID 159461020

About 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 159461020) has the molecular formula C36H36Cl2N8O5 and a molecular weight of 731.64 g/mol. Its IUPAC name is 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 159461020
• Molecular Formula: C36H36Cl2N8O5
• Molecular Weight: 731.64 g/mol
• Exact Mass: 730.22
• IUPAC Name: 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCC6(C5)NC(=O)NC6=O)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H36Cl2N8O5/c1-50-32-25(11-3-6-20-12-13-29(47)41-20)39-16-26(42-32)23-9-4-7-21(30(23)37)22-8-5-10-24(31(22)38)27-17-40-28(33(43-27)51-2)18-46-15-14-36(19-46)34(48)44-35(49)45-36/h4-5,7-10,16-17,20H,3,6,11-15,18-19H2,1-2H3,(H,41,47)(H2,44,45,48,49)/t20-,36?/m1/s1
• InChIKey: LUPBKKNLMSVQEG-CTGAYHRJSA-N
• XLogP: 4.98
• TPSA: 160.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 159461020) is 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CCC6(C5)NC(=O)NC6=O)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1.

What is the InChIKey of 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The InChIKey is LUPBKKNLMSVQEG-CTGAYHRJSA-N. The full InChI is InChI=1S/C36H36Cl2N8O5/c1-50-32-25(11-3-6-20-12-13-29(47)41-20)39-16-26(42-32)23-9-4-7-21(30(23)37)22-8-5-10-24(31(22)38)27-17-40-28(33(43-27)51-2)18-46-15-14-36(19-46)34(48)44-35(49)45-36/h4-5,7-10,16-17,20H,3,6,11-15,18-19H2,1-2H3,(H,41,47)(H2,44,45,48,49)/t20-,36?/m1/s1.

What are the key properties of 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 731.64 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 159461020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).