(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one

C34H36Cl2N6O5 — CID 160723358

About (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one

(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one (PubChem CID 160723358) has the molecular formula C34H36Cl2N6O5 and a molecular weight of 679.61 g/mol. Its IUPAC name is (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one
• PubChem CID: 160723358
• Molecular Formula: C34H36Cl2N6O5
• Molecular Weight: 679.61 g/mol
• Exact Mass: 678.21
• IUPAC Name: (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5OCCO5)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2N6O5/c1-44-33-25(11-3-6-20-12-13-29(43)40-20)38-17-26(41-33)23-9-4-7-21(31(23)35)22-8-5-10-24(32(22)36)27-18-39-28(34(42-27)45-2)16-37-19-30-46-14-15-47-30/h4-5,7-10,17-18,20,30,37H,3,6,11-16,19H2,1-2H3,(H,40,43)/t20-/m1/s1
• InChIKey: RTJSGPLTCSBZIZ-HXUWFJFHSA-N
• XLogP: 5.66
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one (CID 160723358) is (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNCC5OCCO5)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

The InChIKey is RTJSGPLTCSBZIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H36Cl2N6O5/c1-44-33-25(11-3-6-20-12-13-29(43)40-20)38-17-26(41-33)23-9-4-7-21(31(23)35)22-8-5-10-24(32(22)36)27-18-39-28(34(42-27)45-2)16-37-19-30-46-14-15-47-30/h4-5,7-10,17-18,20,30,37H,3,6,11-16,19H2,1-2H3,(H,40,43)/t20-/m1/s1.

What are the key properties of (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one?

(5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 679.61 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[5-[2-chloro-3-[2-chloro-3-[5-[(1,3-dioxolan-2-ylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 160723358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).