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]pyridine-3-carboxamide

C36H39N3O6 — CID 4092122

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]pyridine-3-carboxamide

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]pyridine-3-carboxamide (PubChem CID 4092122) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 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]pyridine-3-carboxamide.

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]pyridine-3-carboxamide
• PubChem CID: 4092122
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• 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]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(CC1OC(c3cccc(NC(=O)c4cccnc4)c3)OC(c3ccc(CO)cc3)C1C)CC2
• InChI: InChI=1S/C36H39N3O6/c1-23-33(21-39-15-13-26-17-31(42-2)32(43-3)18-29(26)20-39)44-36(45-34(23)25-11-9-24(22-40)10-12-25)27-6-4-8-30(16-27)38-35(41)28-7-5-14-37-19-28/h4-12,14,16-19,23,33-34,36,40H,13,15,20-22H2,1-3H3,(H,38,41)
• InChIKey: SCOJKAOTVDKKCF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]pyridine-3-carboxamide?

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]pyridine-3-carboxamide (CID 4092122) 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]pyridine-3-carboxamide.

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]pyridine-3-carboxamide?

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]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CC1OC(c3cccc(NC(=O)c4cccnc4)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]pyridine-3-carboxamide?

The InChIKey is SCOJKAOTVDKKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-23-33(21-39-15-13-26-17-31(42-2)32(43-3)18-29(26)20-39)44-36(45-34(23)25-11-9-24(22-40)10-12-25)27-6-4-8-30(16-27)38-35(41)28-7-5-14-37-19-28/h4-12,14,16-19,23,33-34,36,40H,13,15,20-22H2,1-3H3,(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]pyridine-3-carboxamide?

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]pyridine-3-carboxamide has a molecular weight of 609.72 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyridine-3-carboxamide is sourced from PubChem (CID 4092122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).