N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

C28H27N5O5 — CID 178062445

About N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide

N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 178062445) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
• PubChem CID: 178062445
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4C)cccc2c1=O)C(=O)N(C)CC1CC1
• InChI: InChI=1S/C28H27N5O5/c1-16(27(36)31(3)13-18-8-9-18)30-26(35)17(2)33-15-29-25-20(6-5-7-21(25)28(33)37)19-10-11-22-23(12-19)38-14-24(34)32(22)4/h5-7,10-12,15,18H,1-2,8-9,13-14H2,3-4H3,(H,30,35)
• InChIKey: ZOIXGABGTMUHAO-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.39
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-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

The IUPAC name of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide (CID 178062445) is N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)OCC(=O)N4C)cccc2c1=O)C(=O)N(C)CC1CC1.

What is the InChIKey of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

The InChIKey is ZOIXGABGTMUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-16(27(36)31(3)13-18-8-9-18)30-26(35)17(2)33-15-29-25-20(6-5-7-21(25)28(33)37)19-10-11-22-23(12-19)38-14-24(34)32(22)4/h5-7,10-12,15,18H,1-2,8-9,13-14H2,3-4H3,(H,30,35).

What are the key properties of N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide?

N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 513.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 178062445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).