formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide

C48H62N6O8 — CID 145184830

About formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide

formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide (PubChem CID 145184830) has the molecular formula C48H62N6O8 and a molecular weight of 851.06 g/mol. Its IUPAC name is formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide.

Molecular Properties

• Compound Name: formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide
• PubChem CID: 145184830
• Molecular Formula: C48H62N6O8
• Molecular Weight: 851.06 g/mol
• Exact Mass: 850.46
• IUPAC Name: formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide
• SMILES: CN(CCCCC=O)C(=O)CCN1CCC2(CC1)CC(Nc1ccccc1-c1ccccc1)C2.CNc1ccc(CNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.O=CO
• InChI: InChI=1S/C29H39N3O2.C18H21N3O4.CH2O2/c1-31(17-8-3-9-21-33)28(34)14-18-32-19-15-29(16-20-32)22-25(23-29)30-27-13-7-6-12-26(27)24-10-4-2-5-11-24;1-19-12-4-2-11(3-5-12)8-20-9-15(23)13-6-7-14(22)17-18(13)25-10-16(24)21-17;2-1-3/h2,4-7,10-13,21,25,30H,3,8-9,14-20,22-23H2,1H3;2-7,15,19-20,22-23H,8-10H2,1H3,(H,21,24);1H,(H,2,3)
• InChIKey: TZCKWBAWOGCUCM-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 192.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	851.06
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide?

The IUPAC name of formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide (CID 145184830) is formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide.

What is the SMILES notation for formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide?

The canonical SMILES for formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide is CN(CCCCC=O)C(=O)CCN1CCC2(CC1)CC(Nc1ccccc1-c1ccccc1)C2.CNc1ccc(CNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.O=CO.

What is the InChIKey of formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide?

The InChIKey is TZCKWBAWOGCUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2.C18H21N3O4.CH2O2/c1-31(17-8-3-9-21-33)28(34)14-18-32-19-15-29(16-20-32)22-25(23-29)30-27-13-7-6-12-26(27)24-10-4-2-5-11-24;1-19-12-4-2-11(3-5-12)8-20-9-15(23)13-6-7-14(22)17-18(13)25-10-16(24)21-17;2-1-3/h2,4-7,10-13,21,25,30H,3,8-9,14-20,22-23H2,1H3;2-7,15,19-20,22-23H,8-10H2,1H3,(H,21,24);1H,(H,2,3).

What are the key properties of formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide?

formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide has a molecular weight of 851.06 g/mol, XLogP of 6.52, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;5-hydroxy-8-[1-hydroxy-2-[[4-(methylamino)phenyl]methylamino]ethyl]-4H-1,4-benzoxazin-3-one;N-methyl-N-(5-oxopentyl)-3-[2-(2-phenylanilino)-7-azaspiro[3.5]nonan-7-yl]propanamide is sourced from PubChem (CID 145184830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).