3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C21H18N4OS — CID 152894528

IUPAC3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN(Cc2nccs2)C(=O)C4)ccn1
InChIInChI=1S/C21H18N4OS/c1-13-6-14(2-3-22-13)21-18-8-17-11-25(12-19-23-4-5-27-19)20(26)9-15(17)7-16(18)10-24-21/h2-8H,9-12H2,1H3
InChIKeyUECBQCRALVSDOT-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.28
Rot. Bonds3

About 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 152894528) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID152894528
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN(Cc2nccs2)C(=O)C4)ccn1
InChIInChI=1S/C21H18N4OS/c1-13-6-14(2-3-22-13)21-18-8-17-11-25(12-19-23-4-5-27-19)20(26)9-15(17)7-16(18)10-24-21/h2-8H,9-12H2,1H3
InChIKeyUECBQCRALVSDOT-UHFFFAOYSA-N
XLogP3.28
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 152894528) is 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN(Cc2nccs2)C(=O)C4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is UECBQCRALVSDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13-6-14(2-3-22-13)21-18-8-17-11-25(12-19-23-4-5-27-19)20(26)9-15(17)7-16(18)10-24-21/h2-8H,9-12H2,1H3.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 374.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 152894528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).