[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C20H33N5O — CID 95549340

About [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95549340) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 95549340
• Molecular Formula: C20H33N5O
• Molecular Weight: 359.52 g/mol
• Exact Mass: 359.27
• IUPAC Name: [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
• SMILES: Cn1ccnc1CN1CCC(N2CCC[C@H](C(=O)N3CCCC3)C2)CC1
• InChI: InChI=1S/C20H33N5O/c1-22-14-8-21-19(22)16-23-12-6-18(7-13-23)25-11-4-5-17(15-25)20(26)24-9-2-3-10-24/h8,14,17-18H,2-7,9-13,15-16H2,1H3/t17-/m0/s1
• InChIKey: YQLFGOMBXVZHNT-KRWDZBQOSA-N
• XLogP: 1.72
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.52
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 95549340) is [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is Cn1ccnc1CN1CCC(N2CCC[C@H](C(=O)N3CCCC3)C2)CC1.

What is the InChIKey of [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is YQLFGOMBXVZHNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N5O/c1-22-14-8-21-19(22)16-23-12-6-18(7-13-23)25-11-4-5-17(15-25)20(26)24-9-2-3-10-24/h8,14,17-18H,2-7,9-13,15-16H2,1H3/t17-/m0/s1.

What are the key properties of [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?

[(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 359.52 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95549340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).