7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

C49H40Cl2N4O4 — CID 91610236

About 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (PubChem CID 91610236) has the molecular formula C49H40Cl2N4O4 and a molecular weight of 819.79 g/mol. Its IUPAC name is 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
• PubChem CID: 91610236
• Molecular Formula: C49H40Cl2N4O4
• Molecular Weight: 819.79 g/mol
• Exact Mass: 818.24
• IUPAC Name: 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
• SMILES: CC(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1Cc1ccccc1C#N)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
• InChI: InChI=1S/C49H40Cl2N4O4/c1-31(20-32-6-11-35(12-7-32)36-13-8-33(25-52)9-14-36)54-49(56)45-22-40-23-46-47(24-41(40)28-55(45)27-39-5-3-2-4-38(39)26-53)59-48(30-58-46)37-15-17-42(18-16-37)57-29-34-10-19-43(50)44(51)21-34/h2-19,21,23-24,31,45,48H,20,22,27-30H2,1H3,(H,54,56)
• InChIKey: VMKAVMAYQLFUSY-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 107.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.79
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?

The IUPAC name of 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (CID 91610236) is 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.

What is the SMILES notation for 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?

The canonical SMILES for 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is CC(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1Cc1ccccc1C#N)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.

What is the InChIKey of 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?

The InChIKey is VMKAVMAYQLFUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40Cl2N4O4/c1-31(20-32-6-11-35(12-7-32)36-13-8-33(25-52)9-14-36)54-49(56)45-22-40-23-46-47(24-41(40)28-55(45)27-39-5-3-2-4-38(39)26-53)59-48(30-58-46)37-15-17-42(18-16-37)57-29-34-10-19-43(50)44(51)21-34/h2-19,21,23-24,31,45,48H,20,22,27-30H2,1H3,(H,54,56).

What are the key properties of 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?

7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide has a molecular weight of 819.79 g/mol, XLogP of 10.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-cyanophenyl)methyl]-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 91610236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).