1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C28H30N6O5 — CID 136619321

About 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 136619321) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 136619321
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: C=C(N/N=N\N)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(OCC)c4onc(C5CC5)c4c3)CC1)O2
• InChI: InChI=1S/C28H30N6O5/c1-3-37-24-14-19(13-21-25(17-4-5-17)31-39-26(21)24)27(36)34-10-8-28(9-11-34)15-22(35)20-12-18(6-7-23(20)38-28)16(2)30-33-32-29/h6-7,12-14,17H,2-5,8-11,15H2,1H3,(H2,29,33)(H,30,32)
• InChIKey: BEZFLMUPLZGURS-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 144.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 136619321) is 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one is C=C(N/N=N\N)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(OCC)c4onc(C5CC5)c4c3)CC1)O2.

What is the InChIKey of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is BEZFLMUPLZGURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-3-37-24-14-19(13-21-25(17-4-5-17)31-39-26(21)24)27(36)34-10-8-28(9-11-34)15-22(35)20-12-18(6-7-23(20)38-28)16(2)30-33-32-29/h6-7,12-14,17H,2-5,8-11,15H2,1H3,(H2,29,33)(H,30,32).

What are the key properties of 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 530.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-cyclopropyl-7-ethoxy-1,2-benzoxazole-5-carbonyl)-6-[1-[(2Z)-2-hydrazinylidenehydrazinyl]ethenyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 136619321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).