8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide

C35H37N5O5 — CID 54467450

About 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide

8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide (PubChem CID 54467450) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide
• PubChem CID: 54467450
• Molecular Formula: C35H37N5O5
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.28
• IUPAC Name: 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(C(=O)NC)cc(C)nc34)c2C)cc1
• InChI: InChI=1S/C35H37N5O5/c1-21-10-16-29(40(6)32(42)19-38-31(41)17-13-24-11-14-25(15-12-24)34(43)36-4)23(3)28(21)20-45-30-9-7-8-26-27(35(44)37-5)18-22(2)39-33(26)30/h7-18H,19-20H2,1-6H3,(H,36,43)(H,37,44)(H,38,41)
• InChIKey: XFXTXDCXZHICRG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide?

The IUPAC name of 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide (CID 54467450) is 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide.

What is the SMILES notation for 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide?

The canonical SMILES for 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide is CNC(=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(C(=O)NC)cc(C)nc34)c2C)cc1.

What is the InChIKey of 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide?

The InChIKey is XFXTXDCXZHICRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-21-10-16-29(40(6)32(42)19-38-31(41)17-13-24-11-14-25(15-12-24)34(43)36-4)23(3)28(21)20-45-30-9-7-8-26-27(35(44)37-5)18-22(2)39-33(26)30/h7-18H,19-20H2,1-6H3,(H,36,43)(H,37,44)(H,38,41).

What are the key properties of 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide?

8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2,6-dimethyl-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-N,2-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 54467450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).