2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one

C23H26N4O4 — CID 134604433

IUPAC2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC[C@@H](CO)N1Cc2cc(OCc3c(-c4ccc(C)nc4)noc3C)ncc2C1=O
InChIInChI=1S/C23H26N4O4/c1-4-5-18(12-28)27-11-17-8-21(25-10-19(17)23(27)29)30-13-20-15(3)31-26-22(20)16-7-6-14(2)24-9-16/h6-10,18,28H,4-5,11-13H2,1-3H3/t18-/m0/s1
InChIKeyHXSMEVAYWUOWMI-SFHVURJKSA-N
MW422.49 g/mol
LogP3.44
Rot. Bonds8

About 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 134604433) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID134604433
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC[C@@H](CO)N1Cc2cc(OCc3c(-c4ccc(C)nc4)noc3C)ncc2C1=O
InChIInChI=1S/C23H26N4O4/c1-4-5-18(12-28)27-11-17-8-21(25-10-19(17)23(27)29)30-13-20-15(3)31-26-22(20)16-7-6-14(2)24-9-16/h6-10,18,28H,4-5,11-13H2,1-3H3/t18-/m0/s1
InChIKeyHXSMEVAYWUOWMI-SFHVURJKSA-N
XLogP3.44
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 134604433) is 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one is CCC[C@@H](CO)N1Cc2cc(OCc3c(-c4ccc(C)nc4)noc3C)ncc2C1=O.
What is the InChIKey of 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is HXSMEVAYWUOWMI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-5-18(12-28)27-11-17-8-21(25-10-19(17)23(27)29)30-13-20-15(3)31-26-22(20)16-7-6-14(2)24-9-16/h6-10,18,28H,4-5,11-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 422.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-hydroxypentan-2-yl]-6-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 134604433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).