4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide

C38H42Cl2N8O5 — CID 171489718

About 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide

4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 171489718) has the molecular formula C38H42Cl2N8O5 and a molecular weight of 761.71 g/mol. Its IUPAC name is 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide
• PubChem CID: 171489718
• Molecular Formula: C38H42Cl2N8O5
• Molecular Weight: 761.71 g/mol
• Exact Mass: 760.27
• IUPAC Name: 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C38H42Cl2N8O5/c1-22(49)48-15-12-25(13-16-48)43-19-24-17-31(44-21-32(24)52-2)37(51)46-30-6-4-5-28(34(30)39)36-35(40)27(11-14-42-36)29-9-7-23(38(47-29)53-3)18-41-20-26-8-10-33(50)45-26/h4-7,9,11,14,17,21,25-26,41,43H,8,10,12-13,15-16,18-20H2,1-3H3,(H,45,50)(H,46,51)
• InChIKey: JANULBFELOYYFH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 159.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide?

The IUPAC name of 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide (CID 171489718) is 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide?

The canonical SMILES for 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide is COc1cnc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc1CNC1CCN(C(C)=O)CC1.

What is the InChIKey of 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide?

The InChIKey is JANULBFELOYYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N8O5/c1-22(49)48-15-12-25(13-16-48)43-19-24-17-31(44-21-32(24)52-2)37(51)46-30-6-4-5-28(34(30)39)36-35(40)27(11-14-42-36)29-9-7-23(38(47-29)53-3)18-41-20-26-8-10-33(50)45-26/h4-7,9,11,14,17,21,25-26,41,43H,8,10,12-13,15-16,18-20H2,1-3H3,(H,45,50)(H,46,51).

What are the key properties of 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide?

4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 761.71 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 171489718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).