3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide

C26H31ClN6O2 — CID 67341111

About 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide

3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide (PubChem CID 67341111) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 67341111
• Molecular Formula: C26H31ClN6O2
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide
• SMILES: CN1CCCN(C(=O)CC2CCN(c3nc(C#N)ccc3NC(=O)c3cccc(Cl)c3)CC2)CC1
• InChI: InChI=1S/C26H31ClN6O2/c1-31-10-3-11-32(15-14-31)24(34)16-19-8-12-33(13-9-19)25-23(7-6-22(18-28)29-25)30-26(35)20-4-2-5-21(27)17-20/h2,4-7,17,19H,3,8-16H2,1H3,(H,30,35)
• InChIKey: WDSQVGJQEONXTR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide (CID 67341111) is 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide is CN1CCCN(C(=O)CC2CCN(c3nc(C#N)ccc3NC(=O)c3cccc(Cl)c3)CC2)CC1.

What is the InChIKey of 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

The InChIKey is WDSQVGJQEONXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-31-10-3-11-32(15-14-31)24(34)16-19-8-12-33(13-9-19)25-23(7-6-22(18-28)29-25)30-26(35)20-4-2-5-21(27)17-20/h2,4-7,17,19H,3,8-16H2,1H3,(H,30,35).

What are the key properties of 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide?

3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 495.03 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 67341111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).