2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C38H39Cl2N7O4 — CID 170225277

About 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 170225277) has the molecular formula C38H39Cl2N7O4 and a molecular weight of 728.68 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 170225277
• Molecular Formula: C38H39Cl2N7O4
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC4CCC(=O)N4)C5)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C38H39Cl2N7O4/c1-50-36-24-12-14-46(18-23-9-10-32(48)42-23)17-22(24)15-29(43-36)27-7-3-5-25(34(27)39)26-6-4-8-28(35(26)40)30-16-41-31(37(44-30)51-2)19-47-20-38(21-47)13-11-33(49)45-38/h3-8,15-16,23H,9-14,17-21H2,1-2H3,(H,42,48)(H,45,49)
• InChIKey: HPIHYLWRKXHZBE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 170225277) is 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)CCN(CC4CCC(=O)N4)C5)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is HPIHYLWRKXHZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N7O4/c1-50-36-24-12-14-46(18-23-9-10-32(48)42-23)17-22(24)15-29(43-36)27-7-3-5-25(34(27)39)26-6-4-8-28(35(26)40)30-16-41-31(37(44-30)51-2)19-47-20-38(21-47)13-11-33(49)45-38/h3-8,15-16,23H,9-14,17-21H2,1-2H3,(H,42,48)(H,45,49).

What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 728.68 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170225277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).