4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one

C35H46N10O4 — CID 131966234

IUPAC4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)COc2cc(-c3[nH]ncc3CN(C)CCNNCCN(C)Cc3cn[nH]c3-c3ccc4c(c3)OCC(=O)N4C)ccc21
InChIInChI=1S/C35H46N10O4/c1-23(2)18-45-29-9-7-25(15-31(29)49-22-33(45)47)35-27(17-39-41-35)20-43(4)13-11-37-36-10-12-42(3)19-26-16-38-40-34(26)24-6-8-28-30(14-24)48-21-32(46)44(28)5/h6-9,14-17,23,36-37H,10-13,18-22H2,1-5H3,(H,38,40)(H,39,41)
InChIKeyFMXXIOAELOYDCG-UHFFFAOYSA-N
MW670.82 g/mol
LogP2.86
Rot. Bonds15

About 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one

4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one (PubChem CID 131966234) has the molecular formula C35H46N10O4 and a molecular weight of 670.82 g/mol. Its IUPAC name is 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one
PubChem CID131966234
Molecular FormulaC35H46N10O4
Molecular Weight670.82 g/mol
Exact Mass670.37
IUPAC Name4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)COc2cc(-c3[nH]ncc3CN(C)CCNNCCN(C)Cc3cn[nH]c3-c3ccc4c(c3)OCC(=O)N4C)ccc21
InChIInChI=1S/C35H46N10O4/c1-23(2)18-45-29-9-7-25(15-31(29)49-22-33(45)47)35-27(17-39-41-35)20-43(4)13-11-37-36-10-12-42(3)19-26-16-38-40-34(26)24-6-8-28-30(14-24)48-21-32(46)44(28)5/h6-9,14-17,23,36-37H,10-13,18-22H2,1-5H3,(H,38,40)(H,39,41)
InChIKeyFMXXIOAELOYDCG-UHFFFAOYSA-N
XLogP2.86
TPSA146.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.82
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one (CID 131966234) is 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one is CC(C)CN1C(=O)COc2cc(-c3[nH]ncc3CN(C)CCNNCCN(C)Cc3cn[nH]c3-c3ccc4c(c3)OCC(=O)N4C)ccc21.
What is the InChIKey of 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one?
The InChIKey is FMXXIOAELOYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N10O4/c1-23(2)18-45-29-9-7-25(15-31(29)49-22-33(45)47)35-27(17-39-41-35)20-43(4)13-11-37-36-10-12-42(3)19-26-16-38-40-34(26)24-6-8-28-30(14-24)48-21-32(46)44(28)5/h6-9,14-17,23,36-37H,10-13,18-22H2,1-5H3,(H,38,40)(H,39,41).
What are the key properties of 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one?
4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one has a molecular weight of 670.82 g/mol, XLogP of 2.86, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-[[methyl-[2-[2-[2-[methyl-[[5-[4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]amino]ethyl]hydrazinyl]ethyl]amino]methyl]-1H-pyrazol-5-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 131966234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).