N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

C18H22N4O3S — CID 70743139

IUPACN-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
SMILESCCN1Cc2nc(OC)c(CNC(=O)CCc3scnc3C)cc2C1=O
InChIInChI=1S/C18H22N4O3S/c1-4-22-9-14-13(18(22)24)7-12(17(21-14)25-3)8-19-16(23)6-5-15-11(2)20-10-26-15/h7,10H,4-6,8-9H2,1-3H3,(H,19,23)
InChIKeyVJYKZFOQMWLXAB-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.08
Rot. Bonds7

About N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide (PubChem CID 70743139) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
PubChem CID70743139
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
SMILESCCN1Cc2nc(OC)c(CNC(=O)CCc3scnc3C)cc2C1=O
InChIInChI=1S/C18H22N4O3S/c1-4-22-9-14-13(18(22)24)7-12(17(21-14)25-3)8-19-16(23)6-5-15-11(2)20-10-26-15/h7,10H,4-6,8-9H2,1-3H3,(H,19,23)
InChIKeyVJYKZFOQMWLXAB-UHFFFAOYSA-N
XLogP2.08
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?
The IUPAC name of N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide (CID 70743139) is N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?
The canonical SMILES for N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide is CCN1Cc2nc(OC)c(CNC(=O)CCc3scnc3C)cc2C1=O.
What is the InChIKey of N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?
The InChIKey is VJYKZFOQMWLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-22-9-14-13(18(22)24)7-12(17(21-14)25-3)8-19-16(23)6-5-15-11(2)20-10-26-15/h7,10H,4-6,8-9H2,1-3H3,(H,19,23).
What are the key properties of N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?
N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide has a molecular weight of 374.47 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 70743139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).