N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide

C27H31N7O5 — CID 171622317

About N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide

N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622317) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 171622317
• Molecular Formula: C27H31N7O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
• SMILES: Cc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCN(C(=O)CCO)CC3)cc2)cnc2c1NCCO2
• InChI: InChI=1S/C27H31N7O5/c1-17-21(16-30-27-24(17)28-9-15-39-27)32-20-6-8-29-25(37)23(20)26(38)31-18-2-4-19(5-3-18)33-10-12-34(13-11-33)22(36)7-14-35/h2-6,8,16,28,35H,7,9-15H2,1H3,(H,31,38)(H2,29,32,37)
• InChIKey: JLEIAGOBBRABAA-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 151.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (CID 171622317) is N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is Cc1c(Nc2cc[nH]c(=O)c2C(=O)Nc2ccc(N3CCN(C(=O)CCO)CC3)cc2)cnc2c1NCCO2.

What is the InChIKey of N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is JLEIAGOBBRABAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-17-21(16-30-27-24(17)28-9-15-39-27)32-20-6-8-29-25(37)23(20)26(38)31-18-2-4-19(5-3-18)33-10-12-34(13-11-33)22(36)7-14-35/h2-6,8,16,28,35H,7,9-15H2,1H3,(H,31,38)(H2,29,32,37).

What are the key properties of N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?

N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-hydroxypropanoyl)piperazin-1-yl]phenyl]-4-[(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).