N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide

C29H25N3O5 — CID 17251216

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide (PubChem CID 17251216) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide
• PubChem CID: 17251216
• Molecular Formula: C29H25N3O5
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.18
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide
• SMILES: O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33)
• InChIKey: NMCMVEXMLSARCJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide (CID 17251216) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide is O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide?

The InChIKey is NMCMVEXMLSARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide has a molecular weight of 495.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 17251216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).