(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C26H29NO6S — CID 100848509

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 100848509) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
• PubChem CID: 100848509
• Molecular Formula: C26H29NO6S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.17
• IUPAC Name: (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2
• InChI: InChI=1S/C26H29NO6S/c1-29-22-11-18-7-8-27(26(25-4-3-9-34-25)20(18)12-23(22)30-2)13-19(28)15-31-14-17-5-6-21-24(10-17)33-16-32-21/h3-6,9-12,19,26,28H,7-8,13-16H2,1-2H3/t19-,26+/m1/s1
• InChIKey: UMLPUBLNBXHPFF-BCHFMIIMSA-N
• XLogP: 4.02
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 100848509) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2.

What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

The InChIKey is UMLPUBLNBXHPFF-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-29-22-11-18-7-8-27(26(25-4-3-9-34-25)20(18)12-23(22)30-2)13-19(28)15-31-14-17-5-6-21-24(10-17)33-16-32-21/h3-6,9-12,19,26,28H,7-8,13-16H2,1-2H3/t19-,26+/m1/s1.

What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 483.59 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 100848509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).