ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate

C28H28N6O4 — CID 167472944

IUPACethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cncc(NC(=O)Cn2ccc3cccc(Nc4ccc5c(cnn5C)c4)c3c2=O)c1
InChIInChI=1S/C26H22N6O4.C2H6/c1-31-22-7-6-19(10-17(22)13-28-31)29-21-5-3-4-16-8-9-32(25(34)24(16)21)15-23(33)30-20-11-18(12-27-14-20)26(35)36-2;1-2/h3-14,29H,15H2,1-2H3,(H,30,33);1-2H3
InChIKeyYJZXFSWFNVUEQY-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.48
Rot. Bonds6

About ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate

ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate (PubChem CID 167472944) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate
PubChem CID167472944
Molecular FormulaC28H28N6O4
Molecular Weight512.57 g/mol
Exact Mass512.22
IUPAC Nameethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cncc(NC(=O)Cn2ccc3cccc(Nc4ccc5c(cnn5C)c4)c3c2=O)c1
InChIInChI=1S/C26H22N6O4.C2H6/c1-31-22-7-6-19(10-17(22)13-28-31)29-21-5-3-4-16-8-9-32(25(34)24(16)21)15-23(33)30-20-11-18(12-27-14-20)26(35)36-2;1-2/h3-14,29H,15H2,1-2H3,(H,30,33);1-2H3
InChIKeyYJZXFSWFNVUEQY-UHFFFAOYSA-N
XLogP4.48
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate (CID 167472944) is ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate is CC.COC(=O)c1cncc(NC(=O)Cn2ccc3cccc(Nc4ccc5c(cnn5C)c4)c3c2=O)c1.
What is the InChIKey of ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate?
The InChIKey is YJZXFSWFNVUEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4.C2H6/c1-31-22-7-6-19(10-17(22)13-28-31)29-21-5-3-4-16-8-9-32(25(34)24(16)21)15-23(33)30-20-11-18(12-27-14-20)26(35)36-2;1-2/h3-14,29H,15H2,1-2H3,(H,30,33);1-2H3.
What are the key properties of ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate?
ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167472944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).