2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one

C25H28N4O3 — CID 118377214

IUPAC2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ccnc(O[C@@H]4CCCC[C@H]4O)c3C2=O)cc1
InChIInChI=1S/C25H28N4O3/c1-16-20(15-28(2)27-16)18-9-7-17(8-10-18)13-29-14-19-11-12-26-24(23(19)25(29)31)32-22-6-4-3-5-21(22)30/h7-12,15,21-22,30H,3-6,13-14H2,1-2H3/t21-,22-/m1/s1
InChIKeySBSKRSHTYGODBO-FGZHOGPDSA-N
MW432.52 g/mol
LogP3.63
Rot. Bonds5

About 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one

2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 118377214) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID118377214
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1nn(C)cc1-c1ccc(CN2Cc3ccnc(O[C@@H]4CCCC[C@H]4O)c3C2=O)cc1
InChIInChI=1S/C25H28N4O3/c1-16-20(15-28(2)27-16)18-9-7-17(8-10-18)13-29-14-19-11-12-26-24(23(19)25(29)31)32-22-6-4-3-5-21(22)30/h7-12,15,21-22,30H,3-6,13-14H2,1-2H3/t21-,22-/m1/s1
InChIKeySBSKRSHTYGODBO-FGZHOGPDSA-N
XLogP3.63
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one (CID 118377214) is 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1nn(C)cc1-c1ccc(CN2Cc3ccnc(O[C@@H]4CCCC[C@H]4O)c3C2=O)cc1.
What is the InChIKey of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is SBSKRSHTYGODBO-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-20(15-28(2)27-16)18-9-7-17(8-10-18)13-29-14-19-11-12-26-24(23(19)25(29)31)32-22-6-4-3-5-21(22)30/h7-12,15,21-22,30H,3-6,13-14H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 432.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 118377214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).