N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

C37H40N2O6 — CID 3616456

About N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide

N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 3616456) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 3616456
• Molecular Formula: C37H40N2O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.29
• IUPAC Name: N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CC1OC(c3cccc(NC(=O)c4ccccc4)c3)OC(c3ccc(CO)cc3)C1C)CC2
• InChI: InChI=1S/C37H40N2O6/c1-24-34(22-39-17-16-28-19-32(42-2)33(43-3)20-30(28)21-39)44-37(45-35(24)26-14-12-25(23-40)13-15-26)29-10-7-11-31(18-29)38-36(41)27-8-5-4-6-9-27/h4-15,18-20,24,34-35,37,40H,16-17,21-23H2,1-3H3,(H,38,41)
• InChIKey: YNOBIFGYUHLSLB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 3616456) is N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

What is the SMILES notation for N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?

The canonical SMILES for N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is COc1cc2c(cc1OC)CN(CC1OC(c3cccc(NC(=O)c4ccccc4)c3)OC(c3ccc(CO)cc3)C1C)CC2.

What is the InChIKey of N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?

The InChIKey is YNOBIFGYUHLSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-24-34(22-39-17-16-28-19-32(42-2)33(43-3)20-30(28)21-39)44-37(45-35(24)26-14-12-25(23-40)13-15-26)29-10-7-11-31(18-29)38-36(41)27-8-5-4-6-9-27/h4-15,18-20,24,34-35,37,40H,16-17,21-23H2,1-3H3,(H,38,41).

What are the key properties of N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?

N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 608.74 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 3616456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).