N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C45H41N9O4 — CID 144852504

About N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144852504) has the molecular formula C45H41N9O4 and a molecular weight of 771.88 g/mol. Its IUPAC name is N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 144852504
• Molecular Formula: C45H41N9O4
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.33
• IUPAC Name: N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2cc(-c3ccc(CNC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)nc3)ccc2O1
• InChI: InChI=1S/C45H41N9O4/c1-46-44(55)42-29-52(28-32-10-17-37(18-11-32)54-23-5-21-50-54)39-24-33(13-19-41(39)58-42)34-12-14-35(47-25-34)26-48-45(56)43-30-51(38-6-2-3-7-40(38)57-43)27-31-8-15-36(16-9-31)53-22-4-20-49-53/h2-25,42-43H,26-30H2,1H3,(H,46,55)(H,48,56)
• InChIKey: AQEYCDJSDUMENL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 131.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144852504) is N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2cc(-c3ccc(CNC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)nc3)ccc2O1.

What is the InChIKey of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is AQEYCDJSDUMENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N9O4/c1-46-44(55)42-29-52(28-32-10-17-37(18-11-32)54-23-5-21-50-54)39-24-33(13-19-41(39)58-42)34-12-14-35(47-25-34)26-48-45(56)43-30-51(38-6-2-3-7-40(38)57-43)27-31-8-15-36(16-9-31)53-22-4-20-49-53/h2-25,42-43H,26-30H2,1H3,(H,46,55)(H,48,56).

What are the key properties of N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 771.88 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-6-[6-[[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]methyl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144852504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).