ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate

C26H27N5O6 — CID 39774439

IUPACethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCn2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1C(N)=O
InChIInChI=1S/C26H27N5O6/c1-5-36-26(35)21-16(4)37-24(22(21)23(27)34)28-18(32)11-12-30-19(33)13-14(2)20-15(3)29-31(25(20)30)17-9-7-6-8-10-17/h6-10,13H,5,11-12H2,1-4H3,(H2,27,34)(H,28,32)
InChIKeyNMJKLYOYTYTIHG-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.01
Rot. Bonds8

About ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate (PubChem CID 39774439) has the molecular formula C26H27N5O6 and a molecular weight of 505.53 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate
PubChem CID39774439
Molecular FormulaC26H27N5O6
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC Nameethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CCn2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1C(N)=O
InChIInChI=1S/C26H27N5O6/c1-5-36-26(35)21-16(4)37-24(22(21)23(27)34)28-18(32)11-12-30-19(33)13-14(2)20-15(3)29-31(25(20)30)17-9-7-6-8-10-17/h6-10,13H,5,11-12H2,1-4H3,(H2,27,34)(H,28,32)
InChIKeyNMJKLYOYTYTIHG-UHFFFAOYSA-N
XLogP3.01
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate (CID 39774439) is ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CCn2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate?
The InChIKey is NMJKLYOYTYTIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6/c1-5-36-26(35)21-16(4)37-24(22(21)23(27)34)28-18(32)11-12-30-19(33)13-14(2)20-15(3)29-31(25(20)30)17-9-7-6-8-10-17/h6-10,13H,5,11-12H2,1-4H3,(H2,27,34)(H,28,32).
What are the key properties of ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 39774439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).