(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C38H43Cl2N5O4 — CID 170697599

About (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697599) has the molecular formula C38H43Cl2N5O4 and a molecular weight of 704.70 g/mol. Its IUPAC name is (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697599
• Molecular Formula: C38H43Cl2N5O4
• Molecular Weight: 704.70 g/mol
• Exact Mass: 703.27
• IUPAC Name: (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCC(C)(C)O)CC2
• InChI: InChI=1S/C38H43Cl2N5O4/c1-38(2,47)14-17-45-16-13-23-18-25(19-32(48-3)30(23)22-45)36-35(40)28(12-15-42-36)27-6-5-7-29(34(27)39)31-10-8-24(37(44-31)49-4)20-41-21-26-9-11-33(46)43-26/h5-8,10,12,15,18-19,26,41,47H,9,11,13-14,16-17,20-22H2,1-4H3,(H,43,46)/t26-/m1/s1
• InChIKey: VTAUJOWFBUYGGA-AREMUKBSSA-N
• XLogP: 6.69
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697599) is (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCC(C)(C)O)CC2.

What is the InChIKey of (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is VTAUJOWFBUYGGA-AREMUKBSSA-N. The full InChI is InChI=1S/C38H43Cl2N5O4/c1-38(2,47)14-17-45-16-13-23-18-25(19-32(48-3)30(23)22-45)36-35(40)28(12-15-42-36)27-6-5-7-29(34(27)39)31-10-8-24(37(44-31)49-4)20-41-21-26-9-11-33(46)43-26/h5-8,10,12,15,18-19,26,41,47H,9,11,13-14,16-17,20-22H2,1-4H3,(H,43,46)/t26-/m1/s1.

What are the key properties of (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 704.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).