methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate

C44H44N8O6 — CID 126494659

IUPACmethyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CN(Cc2ccc(-n3cc(CC(C)NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C44H44N8O6/c1-30(48-44(55)41-29-50(37-9-4-6-11-39(37)58-41)26-31-12-16-34(17-13-31)51-21-7-20-46-51)22-33-23-47-52(27-33)35-18-14-32(15-19-35)25-49-28-40(43(54)45-24-42(53)56-2)57-38-10-5-3-8-36(38)49/h3-21,23,27,30,40-41H,22,24-26,28-29H2,1-2H3,(H,45,54)(H,48,55)
InChIKeyMYZLQPWLUSXJSU-UHFFFAOYSA-N
MW780.89 g/mol
LogP4.63
Rot. Bonds13

About methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate

methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate (PubChem CID 126494659) has the molecular formula C44H44N8O6 and a molecular weight of 780.89 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
PubChem CID126494659
Molecular FormulaC44H44N8O6
Molecular Weight780.89 g/mol
Exact Mass780.34
IUPAC Namemethyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CN(Cc2ccc(-n3cc(CC(C)NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C44H44N8O6/c1-30(48-44(55)41-29-50(37-9-4-6-11-39(37)58-41)26-31-12-16-34(17-13-31)51-21-7-20-46-51)22-33-23-47-52(27-33)35-18-14-32(15-19-35)25-49-28-40(43(54)45-24-42(53)56-2)57-38-10-5-3-8-36(38)49/h3-21,23,27,30,40-41H,22,24-26,28-29H2,1-2H3,(H,45,54)(H,48,55)
InChIKeyMYZLQPWLUSXJSU-UHFFFAOYSA-N
XLogP4.63
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate (CID 126494659) is methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CN(Cc2ccc(-n3cc(CC(C)NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1.
What is the InChIKey of methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?
The InChIKey is MYZLQPWLUSXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N8O6/c1-30(48-44(55)41-29-50(37-9-4-6-11-39(37)58-41)26-31-12-16-34(17-13-31)51-21-7-20-46-51)22-33-23-47-52(27-33)35-18-14-32(15-19-35)25-49-28-40(43(54)45-24-42(53)56-2)57-38-10-5-3-8-36(38)49/h3-21,23,27,30,40-41H,22,24-26,28-29H2,1-2H3,(H,45,54)(H,48,55).
What are the key properties of methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate?
methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate has a molecular weight of 780.89 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]acetate is sourced from PubChem (CID 126494659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).