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

C39H45ClN8O5 — CID 171489590

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

5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 171489590) has the molecular formula C39H45ClN8O5 and a molecular weight of 741.29 g/mol. Its IUPAC name is 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
• PubChem CID: 171489590
• Molecular Formula: C39H45ClN8O5
• Molecular Weight: 741.29 g/mol
• Exact Mass: 740.32
• IUPAC Name: 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
• SMILES: COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2C)ncc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C39H45ClN8O5/c1-23-29(37-36(40)30(12-15-42-37)32-10-8-25(39(47-32)53-4)19-41-22-28-9-11-35(50)45-28)6-5-7-31(23)46-38(51)33-18-34(52-3)26(21-44-33)20-43-27-13-16-48(17-14-27)24(2)49/h5-8,10,12,15,18,21,27-28,41,43H,9,11,13-14,16-17,19-20,22H2,1-4H3,(H,45,50)(H,46,51)/t28-/m0/s1
• InChIKey: XSZHECISKVGBMU-NDEPHWFRSA-N
• XLogP: 4.91
• TPSA: 159.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.29
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (CID 171489590) is 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

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

The canonical SMILES for 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2C)ncc1CNC1CCN(C(C)=O)CC1.

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

The InChIKey is XSZHECISKVGBMU-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H45ClN8O5/c1-23-29(37-36(40)30(12-15-42-37)32-10-8-25(39(47-32)53-4)19-41-22-28-9-11-35(50)45-28)6-5-7-31(23)46-38(51)33-18-34(52-3)26(21-44-33)20-43-27-13-16-48(17-14-27)24(2)49/h5-8,10,12,15,18,21,27-28,41,43H,9,11,13-14,16-17,19-20,22H2,1-4H3,(H,45,50)(H,46,51)/t28-/m0/s1.

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

5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 741.29 g/mol, XLogP of 4.91, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1-acetylpiperidin-4-yl)amino]methyl]-N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 171489590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).