4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one

C18H20N2O3S — CID 90167316

IUPAC4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2O[C@H]2CCCC[C@@H]2O)CN1Cc1cccs1
InChIInChI=1S/C18H20N2O3S/c21-14-5-1-2-6-15(14)23-17-16-12(7-8-19-17)10-20(18(16)22)11-13-4-3-9-24-13/h3-4,7-9,14-15,21H,1-2,5-6,10-11H2/t14-,15-/m0/s1
InChIKeyZCDAFJSBFBZPHP-GJZGRUSLSA-N
MW344.44 g/mol
LogP2.98
Rot. Bonds4

About 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one

4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 90167316) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID90167316
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2O[C@H]2CCCC[C@@H]2O)CN1Cc1cccs1
InChIInChI=1S/C18H20N2O3S/c21-14-5-1-2-6-15(14)23-17-16-12(7-8-19-17)10-20(18(16)22)11-13-4-3-9-24-13/h3-4,7-9,14-15,21H,1-2,5-6,10-11H2/t14-,15-/m0/s1
InChIKeyZCDAFJSBFBZPHP-GJZGRUSLSA-N
XLogP2.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 90167316) is 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one is O=C1c2c(ccnc2O[C@H]2CCCC[C@@H]2O)CN1Cc1cccs1.
What is the InChIKey of 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is ZCDAFJSBFBZPHP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-14-5-1-2-6-15(14)23-17-16-12(7-8-19-17)10-20(18(16)22)11-13-4-3-9-24-13/h3-4,7-9,14-15,21H,1-2,5-6,10-11H2/t14-,15-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 344.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 90167316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).