3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

C31H27Cl2N3O4 — CID 90976110

About 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (PubChem CID 90976110) has the molecular formula C31H27Cl2N3O4 and a molecular weight of 576.48 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
• PubChem CID: 90976110
• Molecular Formula: C31H27Cl2N3O4
• Molecular Weight: 576.48 g/mol
• Exact Mass: 575.14
• IUPAC Name: 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
• SMILES: NC(=O)C1Cc2cc3c(cc2CN1Cc1ccncc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
• InChI: InChI=1S/C31H27Cl2N3O4/c32-25-6-1-20(11-26(25)33)17-38-24-4-2-21(3-5-24)30-18-39-28-13-22-12-27(31(34)37)36(15-19-7-9-35-10-8-19)16-23(22)14-29(28)40-30/h1-11,13-14,27,30H,12,15-18H2,(H2,34,37)
• InChIKey: AQRGDVWYEQXYMZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (CID 90976110) is 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.

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

The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is NC(=O)C1Cc2cc3c(cc2CN1Cc1ccncc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.

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

The InChIKey is AQRGDVWYEQXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O4/c32-25-6-1-20(11-26(25)33)17-38-24-4-2-21(3-5-24)30-18-39-28-13-22-12-27(31(34)37)36(15-19-7-9-35-10-8-19)16-23(22)14-29(28)40-30/h1-11,13-14,27,30H,12,15-18H2,(H2,34,37).

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

3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide has a molecular weight of 576.48 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(pyridin-4-ylmethyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 90976110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).