1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid

C20H20N4O4S — CID 59089044

IUPAC1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
SMILESCn1ncc2c1-c1c(Oc3cncc(N4CCOCC4)c3)sc(C(=O)O)c1CC2
InChIInChI=1S/C20H20N4O4S/c1-23-17-12(9-22-23)2-3-15-16(17)20(29-18(15)19(25)26)28-14-8-13(10-21-11-14)24-4-6-27-7-5-24/h8-11H,2-7H2,1H3,(H,25,26)
InChIKeyHIYZWCIXBXCPJU-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.97
Rot. Bonds4

About 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid

1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid (PubChem CID 59089044) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
PubChem CID59089044
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
SMILESCn1ncc2c1-c1c(Oc3cncc(N4CCOCC4)c3)sc(C(=O)O)c1CC2
InChIInChI=1S/C20H20N4O4S/c1-23-17-12(9-22-23)2-3-15-16(17)20(29-18(15)19(25)26)28-14-8-13(10-21-11-14)24-4-6-27-7-5-24/h8-11H,2-7H2,1H3,(H,25,26)
InChIKeyHIYZWCIXBXCPJU-UHFFFAOYSA-N
XLogP2.97
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
The IUPAC name of 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid (CID 59089044) is 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
The canonical SMILES for 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid is Cn1ncc2c1-c1c(Oc3cncc(N4CCOCC4)c3)sc(C(=O)O)c1CC2.
What is the InChIKey of 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
The InChIKey is HIYZWCIXBXCPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23-17-12(9-22-23)2-3-15-16(17)20(29-18(15)19(25)26)28-14-8-13(10-21-11-14)24-4-6-27-7-5-24/h8-11H,2-7H2,1H3,(H,25,26).
What are the key properties of 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(5-morpholin-4-yl-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid is sourced from PubChem (CID 59089044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).