1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one

C36H41N3O4 — CID 58073556

About 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one

1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one (PubChem CID 58073556) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one
• PubChem CID: 58073556
• Molecular Formula: C36H41N3O4
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one
• SMILES: CC(=O)Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(C)cc5)CC4)nc3)CC2)cc1
• InChI: InChI=1S/C36H41N3O4/c1-25-3-9-30(10-4-25)35(42)31-15-19-39(20-16-31)36(43)33-12-11-32(23-37-33)34(41)22-28-13-17-38(18-14-28)24-29-7-5-27(6-8-29)21-26(2)40/h3-12,23,28,31H,13-22,24H2,1-2H3
• InChIKey: SMEQGITWGVJJAF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one?

The IUPAC name of 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one (CID 58073556) is 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1ccc(CN2CCC(CC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(C)cc5)CC4)nc3)CC2)cc1.

What is the InChIKey of 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one?

The InChIKey is SMEQGITWGVJJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-25-3-9-30(10-4-25)35(42)31-15-19-39(20-16-31)36(43)33-12-11-32(23-37-33)34(41)22-28-13-17-38(18-14-28)24-29-7-5-27(6-8-29)21-26(2)40/h3-12,23,28,31H,13-22,24H2,1-2H3.

What are the key properties of 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one?

1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one has a molecular weight of 579.74 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-[6-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 58073556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).