4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide

C26H30N8O4 — CID 171622722

About 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 171622722) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 171622722
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCN(c2ccc(NC(=O)c3c(Nc4cncc5c4OCCN5)cc[nH]c3=O)cc2)CC1
• InChI: InChI=1S/C26H30N8O4/c1-32(2)26(37)34-12-10-33(11-13-34)18-5-3-17(4-6-18)30-25(36)22-19(7-8-29-24(22)35)31-21-16-27-15-20-23(21)38-14-9-28-20/h3-8,15-16,28H,9-14H2,1-2H3,(H,30,36)(H2,29,31,35)
• InChIKey: YKJHZUSWHUGQBY-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 134.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide (CID 171622722) is 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2ccc(NC(=O)c3c(Nc4cncc5c4OCCN5)cc[nH]c3=O)cc2)CC1.

What is the InChIKey of 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

The InChIKey is YKJHZUSWHUGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-32(2)26(37)34-12-10-33(11-13-34)18-5-3-17(4-6-18)30-25(36)22-19(7-8-29-24(22)35)31-21-16-27-15-20-23(21)38-14-9-28-20/h3-8,15-16,28H,9-14H2,1-2H3,(H,30,36)(H2,29,31,35).

What are the key properties of 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-ylamino)-2-oxo-1H-pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 171622722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).