2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C39H40ClN7O5 — CID 167374288

About 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 167374288) has the molecular formula C39H40ClN7O5 and a molecular weight of 722.25 g/mol. Its IUPAC name is 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 167374288
• Molecular Formula: C39H40ClN7O5
• Molecular Weight: 722.25 g/mol
• Exact Mass: 721.28
• IUPAC Name: 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CCC(=O)N6)C4)CO5)c3Cl)c2C)cnc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C39H40ClN7O5/c1-22-23(6-4-7-24(22)28-15-41-29(36(43-28)50-2)16-46-18-38(19-46)12-10-32(48)44-38)25-8-5-9-26(35(25)40)27-14-31-34(37(42-27)51-3)30(17-52-31)47-20-39(21-47)13-11-33(49)45-39/h4-9,14-15,30H,10-13,16-21H2,1-3H3,(H,44,48)(H,45,49)/t30-/m0/s1
• InChIKey: NKJMHSMARZEHGY-PMERELPUSA-N
• XLogP: 4.71
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.25
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 167374288) is 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC6(CCC(=O)N6)C4)CO5)c3Cl)c2C)cnc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is NKJMHSMARZEHGY-PMERELPUSA-N. The full InChI is InChI=1S/C39H40ClN7O5/c1-22-23(6-4-7-24(22)28-15-41-29(36(43-28)50-2)16-46-18-38(19-46)12-10-32(48)44-38)25-8-5-9-26(35(25)40)27-14-31-34(37(42-27)51-3)30(17-52-31)47-20-39(21-47)13-11-33(49)45-39/h4-9,14-15,30H,10-13,16-21H2,1-3H3,(H,44,48)(H,45,49)/t30-/m0/s1.

What are the key properties of 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 722.25 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 167374288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).