(3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one

C22H34N4O — CID 52533815

About (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one

(3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 52533815) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
• PubChem CID: 52533815
• Molecular Formula: C22H34N4O
• Molecular Weight: 370.54 g/mol
• Exact Mass: 370.27
• IUPAC Name: (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1)C1CC1
• InChI: InChI=1S/C22H34N4O/c1-18(20-7-8-20)15-22(27)26-10-4-5-19(17-26)16-24-11-13-25(14-12-24)21-6-2-3-9-23-21/h2-3,6,9,18-20H,4-5,7-8,10-17H2,1H3/t18-,19+/m0/s1
• InChIKey: UGFOLYLSDHROCJ-RBUKOAKNSA-N
• XLogP: 2.88
• TPSA: 39.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?

The IUPAC name of (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one (CID 52533815) is (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?

The canonical SMILES for (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one is C[C@@H](CC(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1)C1CC1.

What is the InChIKey of (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?

The InChIKey is UGFOLYLSDHROCJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H34N4O/c1-18(20-7-8-20)15-22(27)26-10-4-5-19(17-26)16-24-11-13-25(14-12-24)21-6-2-3-9-23-21/h2-3,6,9,18-20H,4-5,7-8,10-17H2,1H3/t18-,19+/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one?

(3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 370.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-1-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 52533815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).