1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C22H33N3O3 — CID 95229059

About 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 95229059) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 95229059
• Molecular Formula: C22H33N3O3
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.25
• IUPAC Name: 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCC(CO)CC3)nc2)C1
• InChI: InChI=1S/C22H33N3O3/c1-16(2)12-20(27)19-4-3-9-25(14-19)22(28)18-5-6-21(23-13-18)24-10-7-17(15-26)8-11-24/h5-6,13,16-17,19,26H,3-4,7-12,14-15H2,1-2H3/t19-/m0/s1
• InChIKey: OMBLZJXUQSAVGJ-IBGZPJMESA-N
• XLogP: 2.76
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 95229059) is 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCC(CO)CC3)nc2)C1.

What is the InChIKey of 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The InChIKey is OMBLZJXUQSAVGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16(2)12-20(27)19-4-3-9-25(14-19)22(28)18-5-6-21(23-13-18)24-10-7-17(15-26)8-11-24/h5-6,13,16-17,19,26H,3-4,7-12,14-15H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 387.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95229059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).