N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide

C30H34ClN5O3 — CID 10347471

About N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide

N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide (PubChem CID 10347471) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
• PubChem CID: 10347471
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
• SMILES: CN(C)Cc1ccccc1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C30H34ClN5O3/c1-35(2)20-23-8-4-5-9-25(23)21-10-12-22(13-11-21)29(38)33-26(30(39)36-16-6-3-7-17-36)18-28(37)34-27-15-14-24(31)19-32-27/h4-5,8-15,19,26H,3,6-7,16-18,20H2,1-2H3,(H,33,38)(H,32,34,37)/t26-/m1/s1
• InChIKey: NGIGHTDRAFHUHJ-AREMUKBSSA-N
• XLogP: 4.60
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide?

The IUPAC name of N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide (CID 10347471) is N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide.

What is the SMILES notation for N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide?

The canonical SMILES for N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide is CN(C)Cc1ccccc1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Cl)cn2)C(=O)N2CCCCC2)cc1.

What is the InChIKey of N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide?

The InChIKey is NGIGHTDRAFHUHJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-35(2)20-23-8-4-5-9-25(23)21-10-12-22(13-11-21)29(38)33-26(30(39)36-16-6-3-7-17-36)18-28(37)34-27-15-14-24(31)19-32-27/h4-5,8-15,19,26H,3,6-7,16-18,20H2,1-2H3,(H,33,38)(H,32,34,37)/t26-/m1/s1.

What are the key properties of N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide?

N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide has a molecular weight of 548.09 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 10347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).