N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

C28H29N5O5 — CID 176709040

About N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 176709040) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
• PubChem CID: 176709040
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)N(C)C(=O)CO4)cccc2c1=O)C(=O)N(C)C(C)(C)C
• InChI: InChI=1S/C28H29N5O5/c1-16(26(36)32(7)28(3,4)5)30-25(35)17(2)33-15-29-24-19(9-8-10-20(24)27(33)37)18-11-12-22-21(13-18)31(6)23(34)14-38-22/h8-13,15H,1-2,14H2,3-7H3,(H,30,35)
• InChIKey: XNPVAVCODALPFE-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

The IUPAC name of N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (CID 176709040) is N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

What is the SMILES notation for N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

The canonical SMILES for N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)N(C)C(=O)CO4)cccc2c1=O)C(=O)N(C)C(C)(C)C.

What is the InChIKey of N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

The InChIKey is XNPVAVCODALPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-16(26(36)32(7)28(3,4)5)30-25(35)17(2)33-15-29-24-19(9-8-10-20(24)27(33)37)18-11-12-22-21(13-18)31(6)23(34)14-38-22/h8-13,15H,1-2,14H2,3-7H3,(H,30,35).

What are the key properties of N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 515.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 176709040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).