(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C38H38Cl3N5O4 — CID 166516250

About (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166516250) has the molecular formula C38H38Cl3N5O4 and a molecular weight of 735.11 g/mol. Its IUPAC name is (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166516250
• Molecular Formula: C38H38Cl3N5O4
• Molecular Weight: 735.11 g/mol
• Exact Mass: 733.20
• IUPAC Name: (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(OC)c(CNC[C@@H](C)O)cc(Cl)c5n4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H38Cl3N5O4/c1-21(47)17-42-19-23-16-30(39)36-29(37(23)49-2)12-14-31(45-36)27-8-4-6-25(34(27)40)26-7-5-9-28(35(26)41)32-13-10-22(38(46-32)50-3)18-43-20-24-11-15-33(48)44-24/h4-10,12-14,16,21,24,42-43,47H,11,15,17-20H2,1-3H3,(H,44,48)/t21-,24-/m1/s1
• InChIKey: VBUSEHUSPBATEL-ZJSXRUAMSA-N
• XLogP: 7.45
• TPSA: 117.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.11
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166516250) is (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(OC)c(CNC[C@@H](C)O)cc(Cl)c5n4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is VBUSEHUSPBATEL-ZJSXRUAMSA-N. The full InChI is InChI=1S/C38H38Cl3N5O4/c1-21(47)17-42-19-23-16-30(39)36-29(37(23)49-2)12-14-31(45-36)27-8-4-6-25(34(27)40)26-7-5-9-28(35(26)41)32-13-10-22(38(46-32)50-3)18-43-20-24-11-15-33(48)44-24/h4-10,12-14,16,21,24,42-43,47H,11,15,17-20H2,1-3H3,(H,44,48)/t21-,24-/m1/s1.

What are the key properties of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 735.11 g/mol, XLogP of 7.45, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-chloro-6-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyquinolin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166516250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).