N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

C35H32N4O4 — CID 91068065

About N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide

N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 91068065) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
• PubChem CID: 91068065
• Molecular Formula: C35H32N4O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.24
• IUPAC Name: N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
• SMILES: CN(CCc1ccc(NC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H32N4O4/c1-39(23-25-12-15-32-33(20-25)43-19-18-42-32)17-16-24-10-13-28(14-11-24)37-35(41)29-7-3-5-9-31(29)38-34(40)27-21-26-6-2-4-8-30(26)36-22-27/h2-15,20-22H,16-19,23H2,1H3,(H,37,41)(H,38,40)
• InChIKey: IZXRJJPRMCWOPC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?

The IUPAC name of N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 91068065) is N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is CN(CCc1ccc(NC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?

The InChIKey is IZXRJJPRMCWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-39(23-25-12-15-32-33(20-25)43-19-18-42-32)17-16-24-10-13-28(14-11-24)37-35(41)29-7-3-5-9-31(29)38-34(40)27-21-26-6-2-4-8-30(26)36-22-27/h2-15,20-22H,16-19,23H2,1H3,(H,37,41)(H,38,40).

What are the key properties of N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?

N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 91068065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).