(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

C22H37N3O2 — CID 40592126

About (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol

(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 40592126) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
• PubChem CID: 40592126
• Molecular Formula: C22H37N3O2
• Molecular Weight: 375.56 g/mol
• Exact Mass: 375.29
• IUPAC Name: (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C22H37N3O2/c1-17(2)20-8-7-18(3)14-21(20)27-16-19(26)15-24-10-12-25(13-11-24)22-6-4-5-9-23-22/h4-6,9,17-21,26H,7-8,10-16H2,1-3H3/t18-,19-,20-,21-/m1/s1
• InChIKey: JTIIJRQPGWAMCM-XRXFAXGQSA-N
• XLogP: 3.04
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol (CID 40592126) is (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(c2ccccn2)CC1.

What is the InChIKey of (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?

The InChIKey is JTIIJRQPGWAMCM-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-17(2)20-8-7-18(3)14-21(20)27-16-19(26)15-24-10-12-25(13-11-24)22-6-4-5-9-23-22/h4-6,9,17-21,26H,7-8,10-16H2,1-3H3/t18-,19-,20-,21-/m1/s1.

What are the key properties of (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol?

(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 375.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 40592126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).