(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C38H38Cl2FN5O3 — CID 166515399

About (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166515399) has the molecular formula C38H38Cl2FN5O3 and a molecular weight of 702.66 g/mol. Its IUPAC name is (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166515399
• Molecular Formula: C38H38Cl2FN5O3
• Molecular Weight: 702.66 g/mol
• Exact Mass: 701.23
• IUPAC Name: (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(c4F)CN(C[C@H]4CCC(=O)N4)CC5)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H38Cl2FN5O3/c1-49-38-23(18-42-19-24-10-14-33(47)43-24)9-13-32(45-38)30-7-3-5-27(36(30)40)26-4-2-6-28(35(26)39)29-12-8-22-16-17-46(21-31(22)37(29)41)20-25-11-15-34(48)44-25/h2-9,12-13,24-25,42H,10-11,14-21H2,1H3,(H,43,47)(H,44,48)/t24-,25-/m1/s1
• InChIKey: XJNLHLOMBXLWAV-JWQCQUIFSA-N
• XLogP: 6.54
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166515399) is (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(c4F)CN(C[C@H]4CCC(=O)N4)CC5)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is XJNLHLOMBXLWAV-JWQCQUIFSA-N. The full InChI is InChI=1S/C38H38Cl2FN5O3/c1-49-38-23(18-42-19-24-10-14-33(47)43-24)9-13-32(45-38)30-7-3-5-27(36(30)40)26-4-2-6-28(35(26)39)29-12-8-22-16-17-46(21-31(22)37(29)41)20-25-11-15-34(48)44-25/h2-9,12-13,24-25,42H,10-11,14-21H2,1H3,(H,43,47)(H,44,48)/t24-,25-/m1/s1.

What are the key properties of (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 702.66 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[8-fluoro-2-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166515399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).