3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide

C30H35ClN6O2 — CID 67341091

About 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide (PubChem CID 67341091) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide
• PubChem CID: 67341091
• Molecular Formula: C30H35ClN6O2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide
• SMILES: CN1CCCN(C(=O)CC2CCN(c3ncc(-c4cccnc4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1
• InChI: InChI=1S/C30H35ClN6O2/c1-35-11-4-12-36(16-15-35)28(38)17-22-8-13-37(14-9-22)29-27(34-30(39)23-5-2-7-26(31)18-23)19-25(21-33-29)24-6-3-10-32-20-24/h2-3,5-7,10,18-22H,4,8-9,11-17H2,1H3,(H,34,39)
• InChIKey: WHCNNAWXESKLQS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide (CID 67341091) is 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide is CN1CCCN(C(=O)CC2CCN(c3ncc(-c4cccnc4)cc3NC(=O)c3cccc(Cl)c3)CC2)CC1.

What is the InChIKey of 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide?

The InChIKey is WHCNNAWXESKLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-35-11-4-12-36(16-15-35)28(38)17-22-8-13-37(14-9-22)29-27(34-30(39)23-5-2-7-26(31)18-23)19-25(21-33-29)24-6-3-10-32-20-24/h2-3,5-7,10,18-22H,4,8-9,11-17H2,1H3,(H,34,39).

What are the key properties of 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide?

3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide has a molecular weight of 547.10 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-pyridin-3-yl-3-pyridinyl]benzamide is sourced from PubChem (CID 67341091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).