(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C27H48N4O3 — CID 58246938

About (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 58246938) has the molecular formula C27H48N4O3 and a molecular weight of 476.71 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
• PubChem CID: 58246938
• Molecular Formula: C27H48N4O3
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.37
• IUPAC Name: (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2nccn2C)C1)CC1CCCCC1
• InChI: InChI=1S/C27H48N4O3/c1-28-20-23(18-22-10-5-4-6-11-22)19-25(32)31-15-9-12-24(21-31)27(33,13-7-8-17-34-3)26-29-14-16-30(26)2/h14,16,22-24,28,33H,4-13,15,17-21H2,1-3H3/t23-,24-,27+/m1/s1
• InChIKey: QECHJAGGZPLETQ-OASJLCFRSA-N
• XLogP: 3.86
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 58246938) is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2nccn2C)C1)CC1CCCCC1.

What is the InChIKey of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

The InChIKey is QECHJAGGZPLETQ-OASJLCFRSA-N. The full InChI is InChI=1S/C27H48N4O3/c1-28-20-23(18-22-10-5-4-6-11-22)19-25(32)31-15-9-12-24(21-31)27(33,13-7-8-17-34-3)26-29-14-16-30(26)2/h14,16,22-24,28,33H,4-13,15,17-21H2,1-3H3/t23-,24-,27+/m1/s1.

What are the key properties of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one?

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 476.71 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).