N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide

C32H38N4O3 — CID 40597495

About N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide

N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide (PubChem CID 40597495) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide.

Molecular Properties

• Compound Name: N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide
• PubChem CID: 40597495
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide
• SMILES: CC1(C)C[C@H](n2c(NNC(=O)Cc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1
• InChI: InChI=1S/C32H38N4O3/c1-31(2)21-24(15-18-39-31)36-29(38)27-28(33-30(36)35-34-26(37)19-22-11-5-3-6-12-22)25-14-8-7-13-23(25)20-32(27)16-9-4-10-17-32/h3,5-8,11-14,24H,4,9-10,15-21H2,1-2H3,(H,33,35)(H,34,37)/t24-/m1/s1
• InChIKey: ODNMURSHCXGXGH-XMMPIXPASA-N
• XLogP: 5.48
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide?

The IUPAC name of N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide (CID 40597495) is N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide.

What is the SMILES notation for N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide?

The canonical SMILES for N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide is CC1(C)C[C@H](n2c(NNC(=O)Cc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1.

What is the InChIKey of N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide?

The InChIKey is ODNMURSHCXGXGH-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38N4O3/c1-31(2)21-24(15-18-39-31)36-29(38)27-28(33-30(36)35-34-26(37)19-22-11-5-3-6-12-22)25-14-8-7-13-23(25)20-32(27)16-9-4-10-17-32/h3,5-8,11-14,24H,4,9-10,15-21H2,1-2H3,(H,33,35)(H,34,37)/t24-/m1/s1.

What are the key properties of N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide?

N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide has a molecular weight of 526.68 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 40597495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).