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

C30H35ClN6O2 — CID 123401435

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

3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide (PubChem CID 123401435) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide
• PubChem CID: 123401435
• Molecular Formula: C30H35ClN6O2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide
• SMILES: CN1CCCN(C(=O)CC2CCN(c3ccc(-c4cccnc4)cn3)CC2NC(=O)c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C30H35ClN6O2/c1-35-12-4-13-36(16-15-35)29(38)18-22-10-14-37(21-27(22)34-30(39)23-5-2-7-26(31)17-23)28-9-8-25(20-33-28)24-6-3-11-32-19-24/h2-3,5-9,11,17,19-20,22,27H,4,10,12-16,18,21H2,1H3,(H,34,39)
• InChIKey: GEAGWBIXSNXGNK-UHFFFAOYSA-N
• XLogP: 3.98
• 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	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide (CID 123401435) is 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide.

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

The canonical SMILES for 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide is CN1CCCN(C(=O)CC2CCN(c3ccc(-c4cccnc4)cn3)CC2NC(=O)c2cccc(Cl)c2)CC1.

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

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

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

3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide has a molecular weight of 547.10 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1-(5-pyridin-3-yl-2-pyridinyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 123401435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).