(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C36H41Cl2N7O5 — CID 139430352

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430352) has the molecular formula C36H41Cl2N7O5 and a molecular weight of 722.67 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139430352
• Molecular Formula: C36H41Cl2N7O5
• Molecular Weight: 722.67 g/mol
• Exact Mass: 721.25
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COCC1(CO)CCN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)nc2OC)C1
• InChI: InChI=1S/C36H41Cl2N7O5/c1-48-21-36(20-46)12-13-45(19-36)18-30-35(50-3)44-28(17-41-30)26-9-5-7-24(33(26)38)23-6-4-8-25(32(23)37)27-16-40-29(34(43-27)49-2)15-39-14-22-10-11-31(47)42-22/h4-9,16-17,22,39,46H,10-15,18-21H2,1-3H3,(H,42,47)/t22-,36?/m0/s1
• InChIKey: QFOJSDSPMHGRHF-SABIYNJPSA-N
• XLogP: 4.79
• TPSA: 143.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430352) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COCC1(CO)CCN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)nc2OC)C1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is QFOJSDSPMHGRHF-SABIYNJPSA-N. The full InChI is InChI=1S/C36H41Cl2N7O5/c1-48-21-36(20-46)12-13-45(19-36)18-30-35(50-3)44-28(17-41-30)26-9-5-7-24(33(26)38)23-6-4-8-25(32(23)37)27-16-40-29(34(43-27)49-2)15-39-14-22-10-11-31(47)42-22/h4-9,16-17,22,39,46H,10-15,18-21H2,1-3H3,(H,42,47)/t22-,36?/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 722.67 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).