3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C39H47Cl2N5O5 — CID 164720500

About 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164720500) has the molecular formula C39H47Cl2N5O5 and a molecular weight of 736.74 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720500
• Molecular Formula: C39H47Cl2N5O5
• Molecular Weight: 736.74 g/mol
• Exact Mass: 735.30
• IUPAC Name: 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1
• InChI: InChI=1S/C39H47Cl2N5O5/c1-23-24(2)39(50)44(3)21-30(23)27-18-31(40)29(36(19-27)51-4)17-25-9-13-45(14-10-25)22-35(47)26-11-15-46(16-12-26)34-7-5-28(20-32(34)41)42-33-6-8-37(48)43-38(33)49/h5,7,18-21,25-26,33,42H,6,8-17,22H2,1-4H3,(H,43,48,49)
• InChIKey: ARWQULOCZZSOMY-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.74
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164720500) is 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3Cl)CC2)CC1.

What is the InChIKey of 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is ARWQULOCZZSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47Cl2N5O5/c1-23-24(2)39(50)44(3)21-30(23)27-18-31(40)29(36(19-27)51-4)17-25-9-13-45(14-10-25)22-35(47)26-11-15-46(16-12-26)34-7-5-28(20-32(34)41)42-33-6-8-37(48)43-38(33)49/h5,7,18-21,25-26,33,42H,6,8-17,22H2,1-4H3,(H,43,48,49).

What are the key properties of 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 736.74 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[4-[2-[4-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).