1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol

C23H26N2O4 — CID 46962135

About 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol (PubChem CID 46962135) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol
• PubChem CID: 46962135
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol
• SMILES: COc1nc2cc(C)ccc2cc1CN(Cc1ccc2c(c1)OCO2)CC(C)O
• InChI: InChI=1S/C23H26N2O4/c1-15-4-6-18-10-19(23(27-3)24-20(18)8-15)13-25(11-16(2)26)12-17-5-7-21-22(9-17)29-14-28-21/h4-10,16,26H,11-14H2,1-3H3
• InChIKey: KOXIVKRMTAYOGS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 64.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol?

The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol (CID 46962135) is 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol.

What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol?

The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol is COc1nc2cc(C)ccc2cc1CN(Cc1ccc2c(c1)OCO2)CC(C)O.

What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol?

The InChIKey is KOXIVKRMTAYOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-4-6-18-10-19(23(27-3)24-20(18)8-15)13-25(11-16(2)26)12-17-5-7-21-22(9-17)29-14-28-21/h4-10,16,26H,11-14H2,1-3H3.

What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol?

1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol has a molecular weight of 394.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 46962135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).