N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C54H57N9O7 — CID 123531208

About N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123531208) has the molecular formula C54H57N9O7 and a molecular weight of 944.11 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123531208
• Molecular Formula: C54H57N9O7
• Molecular Weight: 944.11 g/mol
• Exact Mass: 943.44
• IUPAC Name: N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)C1CN(Cc2ccc(-n3cc(COc4ccc(OCCNC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)cc4)cn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C54H57N9O7/c64-53(55-23-5-26-59-28-31-66-32-29-59)51-37-60(47-7-1-3-9-49(47)69-51)35-41-13-17-44(18-14-41)63-36-42(33-58-63)39-68-46-21-19-45(20-22-46)67-30-25-56-54(65)52-38-61(48-8-2-4-10-50(48)70-52)34-40-11-15-43(16-12-40)62-27-6-24-57-62/h1-4,6-22,24,27,33,36,51-52H,5,23,25-26,28-32,34-35,37-39H2,(H,55,64)(H,56,65)
• InChIKey: PPLJCZZLAPGMDP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 149.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.11
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123531208) is N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCCN1CCOCC1)C1CN(Cc2ccc(-n3cc(COc4ccc(OCCNC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)cc4)cn3)cc2)c2ccccc2O1.

What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PPLJCZZLAPGMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57N9O7/c64-53(55-23-5-26-59-28-31-66-32-29-59)51-37-60(47-7-1-3-9-49(47)69-51)35-41-13-17-44(18-14-41)63-36-42(33-58-63)39-68-46-21-19-45(20-22-46)67-30-25-56-54(65)52-38-61(48-8-2-4-10-50(48)70-52)34-40-11-15-43(16-12-40)62-27-6-24-57-62/h1-4,6-22,24,27,33,36,51-52H,5,23,25-26,28-32,34-35,37-39H2,(H,55,64)(H,56,65).

What are the key properties of N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 944.11 g/mol, XLogP of 6.21, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-morpholin-4-ylpropyl)-4-[[4-[4-[[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]ethoxy]phenoxy]methyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123531208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).