(5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one

C39H44Cl2N6O3 — CID 175512973

About (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one

(5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one (PubChem CID 175512973) has the molecular formula C39H44Cl2N6O3 and a molecular weight of 715.73 g/mol. Its IUPAC name is (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one
• PubChem CID: 175512973
• Molecular Formula: C39H44Cl2N6O3
• Molecular Weight: 715.73 g/mol
• Exact Mass: 714.29
• IUPAC Name: (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCC1CCNCC1)CC2
• InChI: InChI=1S/C39H44Cl2N6O3/c1-49-33-21-27(20-25-14-19-47(23-31(25)33)18-13-24-10-15-42-16-11-24)38-37(41)29(12-17-43-38)28-4-3-5-30(36(28)40)32-7-6-26(39(45-32)50-2)22-44-34-8-9-35(48)46-34/h3-7,12,17,20-21,24,34,42,44H,8-11,13-16,18-19,22-23H2,1-2H3,(H,46,48)/t34-/m0/s1
• InChIKey: MYDNRYLQIGKWHF-UMSFTDKQSA-N
• XLogP: 6.88
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one (CID 175512973) is (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCC1CCNCC1)CC2.

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

The InChIKey is MYDNRYLQIGKWHF-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H44Cl2N6O3/c1-49-33-21-27(20-25-14-19-47(23-31(25)33)18-13-24-10-15-42-16-11-24)38-37(41)29(12-17-43-38)28-4-3-5-30(36(28)40)32-7-6-26(39(45-32)50-2)22-44-34-8-9-35(48)46-34/h3-7,12,17,20-21,24,34,42,44H,8-11,13-16,18-19,22-23H2,1-2H3,(H,46,48)/t34-/m0/s1.

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

(5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one has a molecular weight of 715.73 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 175512973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).