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

C22H34N2O3 — CID 98184750

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

(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98184750) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 98184750
• Molecular Formula: C22H34N2O3
• Molecular Weight: 374.53 g/mol
• Exact Mass: 374.26
• IUPAC Name: (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
• SMILES: COc1ccccc1N1CCN(C[C@H](O)COC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
• InChI: InChI=1S/C22H34N2O3/c1-26-22-5-3-2-4-21(22)24-10-8-23(9-11-24)14-20(25)16-27-15-19-13-17-6-7-18(19)12-17/h2-5,17-20,25H,6-16H2,1H3/t17-,18-,19+,20+/m1/s1
• InChIKey: JQIQYLVKLGBAJU-ZRNYENFQSA-N
• XLogP: 2.63
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 98184750) is (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(C[C@H](O)COC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1.

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

The InChIKey is JQIQYLVKLGBAJU-ZRNYENFQSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-26-22-5-3-2-4-21(22)24-10-8-23(9-11-24)14-20(25)16-27-15-19-13-17-6-7-18(19)12-17/h2-5,17-20,25H,6-16H2,1H3/t17-,18-,19+,20+/m1/s1.

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

(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 374.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).