methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate

C20H22N4O5 — CID 91959309

IUPACmethyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(NC(=O)c3cc4n(n3)CCCO4)ccc21
InChIInChI=1S/C20H22N4O5/c1-20(2)13-9-12(5-6-15(13)23(19(20)27)11-17(25)28-3)21-18(26)14-10-16-24(22-14)7-4-8-29-16/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,21,26)
InChIKeyKDQGJBPTXULCNM-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate

methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate (PubChem CID 91959309) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate
PubChem CID91959309
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namemethyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(NC(=O)c3cc4n(n3)CCCO4)ccc21
InChIInChI=1S/C20H22N4O5/c1-20(2)13-9-12(5-6-15(13)23(19(20)27)11-17(25)28-3)21-18(26)14-10-16-24(22-14)7-4-8-29-16/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,21,26)
InChIKeyKDQGJBPTXULCNM-UHFFFAOYSA-N
XLogP1.72
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate (CID 91959309) is methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)C(C)(C)c2cc(NC(=O)c3cc4n(n3)CCCO4)ccc21.
What is the InChIKey of methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate?
The InChIKey is KDQGJBPTXULCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-20(2)13-9-12(5-6-15(13)23(19(20)27)11-17(25)28-3)21-18(26)14-10-16-24(22-14)7-4-8-29-16/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,21,26).
What are the key properties of methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate?
methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate has a molecular weight of 398.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonylamino)-3,3-dimethyl-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 91959309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).