N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide

C27H26N4O5 — CID 176709410

About N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide

N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide (PubChem CID 176709410) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
• PubChem CID: 176709410
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)OCC(=O)N3C)C1=O)C(=O)N(C)C1CC1
• InChI: InChI=1S/C27H26N4O5/c1-15(26(34)29(3)18-9-10-18)28-25(33)16(2)31-13-21-19(6-5-7-20(21)27(31)35)17-8-11-22-23(12-17)36-14-24(32)30(22)4/h5-8,11-12,18H,1-2,9-10,13-14H2,3-4H3,(H,28,33)
• InChIKey: QRNMEGKQCFXJAN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide?

The IUPAC name of N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide (CID 176709410) is N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide.

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

The canonical SMILES for N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc3c(c2)OCC(=O)N3C)C1=O)C(=O)N(C)C1CC1.

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

The InChIKey is QRNMEGKQCFXJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-15(26(34)29(3)18-9-10-18)28-25(33)16(2)31-13-21-19(6-5-7-20(21)27(31)35)17-8-11-22-23(12-17)36-14-24(32)30(22)4/h5-8,11-12,18H,1-2,9-10,13-14H2,3-4H3,(H,28,33).

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

N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide has a molecular weight of 486.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide is sourced from PubChem (CID 176709410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).