benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate

C33H29N5O4 — CID 162699474

About benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate

benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate (PubChem CID 162699474) has the molecular formula C33H29N5O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate
• PubChem CID: 162699474
• Molecular Formula: C33H29N5O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.22
• IUPAC Name: benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate
• SMILES: C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccn(C(=O)OCc5ccccc5)c4=O)ccc3n2)c1
• InChI: InChI=1S/C33H29N5O4/c1-4-29(39)37(5-2)27-13-9-12-26(19-27)35-32-34-20-25-18-24(14-15-28(25)36-32)30-22(3)16-17-38(31(30)40)33(41)42-21-23-10-7-6-8-11-23/h4,6-20H,1,5,21H2,2-3H3,(H,34,35,36)
• InChIKey: YPNIZUGNXRLVPD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate?

The IUPAC name of benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate (CID 162699474) is benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate.

What is the SMILES notation for benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate?

The canonical SMILES for benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate is C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccn(C(=O)OCc5ccccc5)c4=O)ccc3n2)c1.

What is the InChIKey of benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate?

The InChIKey is YPNIZUGNXRLVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4/c1-4-29(39)37(5-2)27-13-9-12-26(19-27)35-32-34-20-25-18-24(14-15-28(25)36-32)30-22(3)16-17-38(31(30)40)33(41)42-21-23-10-7-6-8-11-23/h4,6-20H,1,5,21H2,2-3H3,(H,34,35,36).

What are the key properties of benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate?

benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate has a molecular weight of 559.63 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate is sourced from PubChem (CID 162699474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).