3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate

C30H29Cl2N5O5 — CID 70032698

About 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate

3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate (PubChem CID 70032698) has the molecular formula C30H29Cl2N5O5 and a molecular weight of 610.50 g/mol. Its IUPAC name is 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate.

Molecular Properties

• Compound Name: 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate
• PubChem CID: 70032698
• Molecular Formula: C30H29Cl2N5O5
• Molecular Weight: 610.50 g/mol
• Exact Mass: 609.15
• IUPAC Name: 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate
• SMILES: CC(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.O
• InChI: InChI=1S/C30H27Cl2N5O4.H2O/c1-18-7-10-21-5-4-6-25(30(21)35-18)41-17-22-23(31)11-12-24(29(22)32)37(3)28(40)16-34-27(39)14-9-20-8-13-26(33-15-20)36-19(2)38;/h4-15H,16-17H2,1-3H3,(H,34,39)(H,33,36,38);1H2
• InChIKey: CEHANZKBVLBMNU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 145.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate?

The IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate (CID 70032698) is 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate.

What is the SMILES notation for 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate?

The canonical SMILES for 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate is CC(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.O.

What is the InChIKey of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate?

The InChIKey is CEHANZKBVLBMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O4.H2O/c1-18-7-10-21-5-4-6-25(30(21)35-18)41-17-22-23(31)11-12-24(29(22)32)37(3)28(40)16-34-27(39)14-9-20-8-13-26(33-15-20)36-19(2)38;/h4-15H,16-17H2,1-3H3,(H,34,39)(H,33,36,38);1H2.

What are the key properties of 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate?

3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate has a molecular weight of 610.50 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide;hydrate is sourced from PubChem (CID 70032698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).