(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C24H38N2O3 — CID 124760558

About (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 124760558) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
• PubChem CID: 124760558
• Molecular Formula: C24H38N2O3
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.29
• IUPAC Name: (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
• SMILES: COc1ccc(N2CCN(C[C@H](O)CO[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)CC2)cc1
• InChI: InChI=1S/C24H38N2O3/c1-23(2)18-9-10-24(23,3)22(15-18)29-17-20(27)16-25-11-13-26(14-12-25)19-5-7-21(28-4)8-6-19/h5-8,18,20,22,27H,9-17H2,1-4H3/t18-,20+,22+,24-/m1/s1
• InChIKey: NFQDBPNUWFYENN-HJBWUJCXSA-N
• XLogP: 3.41
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?

The IUPAC name of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 124760558) is (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?

The canonical SMILES for (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is COc1ccc(N2CCN(C[C@H](O)CO[C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)CC2)cc1.

What is the InChIKey of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?

The InChIKey is NFQDBPNUWFYENN-HJBWUJCXSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-23(2)18-9-10-24(23,3)22(15-18)29-17-20(27)16-25-11-13-26(14-12-25)19-5-7-21(28-4)8-6-19/h5-8,18,20,22,27H,9-17H2,1-4H3/t18-,20+,22+,24-/m1/s1.

What are the key properties of (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?

(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 402.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 124760558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).