N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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

C31H34N8O4 — CID 171622165

About N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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-[2-(methoxymethyl)-4-pyridinyl]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 171622165) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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-[2-(methoxymethyl)-4-pyridinyl]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: 171622165
• Molecular Formula: C31H34N8O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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: COCc1cc(N2CCN(c3ccc(NC(=O)c4c(Nc5cnc6c(c5C)NCCO6)cc[nH]c4=O)cc3)CC2)ccn1
• InChI: InChI=1S/C31H34N8O4/c1-20-26(18-35-31-28(20)33-11-16-43-31)37-25-8-10-34-29(40)27(25)30(41)36-21-3-5-23(6-4-21)38-12-14-39(15-13-38)24-7-9-32-22(17-24)19-42-2/h3-10,17-18,33H,11-16,19H2,1-2H3,(H,36,41)(H2,34,37,40)
• InChIKey: XQDOWMLTBUOARM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 136.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2-(methoxymethyl)-4-pyridinyl]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-[2-(methoxymethyl)-4-pyridinyl]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 171622165) is N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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-[2-(methoxymethyl)-4-pyridinyl]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-[2-(methoxymethyl)-4-pyridinyl]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 COCc1cc(N2CCN(c3ccc(NC(=O)c4c(Nc5cnc6c(c5C)NCCO6)cc[nH]c4=O)cc3)CC2)ccn1.

What is the InChIKey of N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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 XQDOWMLTBUOARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-20-26(18-35-31-28(20)33-11-16-43-31)37-25-8-10-34-29(40)27(25)30(41)36-21-3-5-23(6-4-21)38-12-14-39(15-13-38)24-7-9-32-22(17-24)19-42-2/h3-10,17-18,33H,11-16,19H2,1-2H3,(H,36,41)(H2,34,37,40).

What are the key properties of N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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-[2-(methoxymethyl)-4-pyridinyl]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 582.67 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(methoxymethyl)-4-pyridinyl]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 171622165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).