5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C36H40Cl2N6O3 — CID 170234644

About 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170234644) has the molecular formula C36H40Cl2N6O3 and a molecular weight of 675.66 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170234644
• Molecular Formula: C36H40Cl2N6O3
• Molecular Weight: 675.66 g/mol
• Exact Mass: 674.25
• IUPAC Name: 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CNCC5CCC5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C36H40Cl2N6O3/c1-21-15-29(43-35(46-2)28(21)18-39-16-22-7-4-8-22)26-11-5-9-24(33(26)37)25-10-6-12-27(34(25)38)30-20-41-31(36(44-30)47-3)19-40-17-23-13-14-32(45)42-23/h5-6,9-12,15,20,22-23,39-40H,4,7-8,13-14,16-19H2,1-3H3,(H,42,45)
• InChIKey: DDENHKMJRHYUOE-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 110.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 170234644) is 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CNCC5CCC5)c(OC)n4)c3Cl)c2Cl)cnc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is DDENHKMJRHYUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2N6O3/c1-21-15-29(43-35(46-2)28(21)18-39-16-22-7-4-8-22)26-11-5-9-24(33(26)37)25-10-6-12-27(34(25)38)30-20-41-31(36(44-30)47-3)19-40-17-23-13-14-32(45)42-23/h5-6,9-12,15,20,22-23,39-40H,4,7-8,13-14,16-19H2,1-3H3,(H,42,45).

What are the key properties of 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 675.66 g/mol, XLogP of 6.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170234644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).