5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

C40H43Cl2N7O4 — CID 170696938

About 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one

5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (PubChem CID 170696938) has the molecular formula C40H43Cl2N7O4 and a molecular weight of 756.74 g/mol. Its IUPAC name is 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
• PubChem CID: 170696938
• Molecular Formula: C40H43Cl2N7O4
• Molecular Weight: 756.74 g/mol
• Exact Mass: 755.28
• IUPAC Name: 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C40H43Cl2N7O4/c1-24(50)48-17-13-28(14-18-48)45-21-26-7-10-34(47-39(26)53-2)33-5-3-4-31(36(33)41)32-12-15-44-38(37(32)42)25-6-9-30-27(20-25)23-49(40(30)52)19-16-43-22-29-8-11-35(51)46-29/h3-7,9-10,12,15,20,28-29,43,45H,8,11,13-14,16-19,21-23H2,1-2H3,(H,46,51)/t29-/m0/s1
• InChIKey: LNIWESNHMZRAJJ-LJAQVGFWSA-N
• XLogP: 5.72
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

The IUPAC name of 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one (CID 170696938) is 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

The canonical SMILES for 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC[C@@H]4CCC(=O)N4)C5=O)c3Cl)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.

What is the InChIKey of 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

The InChIKey is LNIWESNHMZRAJJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H43Cl2N7O4/c1-24(50)48-17-13-28(14-18-48)45-21-26-7-10-34(47-39(26)53-2)33-5-3-4-31(36(33)41)32-12-15-44-38(37(32)42)25-6-9-30-27(20-25)23-49(40(30)52)19-16-43-22-29-8-11-35(51)46-29/h3-7,9-10,12,15,20,28-29,43,45H,8,11,13-14,16-19,21-23H2,1-2H3,(H,46,51)/t29-/m0/s1.

What are the key properties of 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one?

5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one has a molecular weight of 756.74 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 170696938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).