(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol

C26H40N2O3 — CID 7809926

About (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol

(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol (PubChem CID 7809926) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
• PubChem CID: 7809926
• Molecular Formula: C26H40N2O3
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.30
• IUPAC Name: (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
• SMILES: COc1ccc([C@H](CNC[C@@H](O)COCC2=CC[C@H]3C[C@H]2C3(C)C)N2CCCC2)cc1
• InChI: InChI=1S/C26H40N2O3/c1-26(2)21-9-6-20(24(26)14-21)17-31-18-22(29)15-27-16-25(28-12-4-5-13-28)19-7-10-23(30-3)11-8-19/h6-8,10-11,21-22,24-25,27,29H,4-5,9,12-18H2,1-3H3/t21-,22+,24+,25-/m0/s1
• InChIKey: ZSFOPVGFBCFPKH-AICRDVKUSA-N
• XLogP: 3.79
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?

The IUPAC name of (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol (CID 7809926) is (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol.

What is the SMILES notation for (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?

The canonical SMILES for (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol is COc1ccc([C@H](CNC[C@@H](O)COCC2=CC[C@H]3C[C@H]2C3(C)C)N2CCCC2)cc1.

What is the InChIKey of (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?

The InChIKey is ZSFOPVGFBCFPKH-AICRDVKUSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-26(2)21-9-6-20(24(26)14-21)17-31-18-22(29)15-27-16-25(28-12-4-5-13-28)19-7-10-23(30-3)11-8-19/h6-8,10-11,21-22,24-25,27,29H,4-5,9,12-18H2,1-3H3/t21-,22+,24+,25-/m0/s1.

What are the key properties of (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol?

(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol has a molecular weight of 428.62 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol is sourced from PubChem (CID 7809926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).