ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate

C24H30N4O4 — CID 138597761

IUPACethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C(=O)N(C1CCCCC1c1ccnn1C1CCCCO1)C2
InChIInChI=1S/C24H30N4O4/c1-2-31-24(30)16-13-18-19(25-14-16)15-27(23(18)29)20-8-4-3-7-17(20)21-10-11-26-28(21)22-9-5-6-12-32-22/h10-11,13-14,17,20,22H,2-9,12,15H2,1H3
InChIKeyFZGFWDMWYFSVET-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.84
Rot. Bonds5

About ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 138597761) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID138597761
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Nameethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)C(=O)N(C1CCCCC1c1ccnn1C1CCCCO1)C2
InChIInChI=1S/C24H30N4O4/c1-2-31-24(30)16-13-18-19(25-14-16)15-27(23(18)29)20-8-4-3-7-17(20)21-10-11-26-28(21)22-9-5-6-12-32-22/h10-11,13-14,17,20,22H,2-9,12,15H2,1H3
InChIKeyFZGFWDMWYFSVET-UHFFFAOYSA-N
XLogP3.84
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 138597761) is ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1cnc2c(c1)C(=O)N(C1CCCCC1c1ccnn1C1CCCCO1)C2.
What is the InChIKey of ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is FZGFWDMWYFSVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-2-31-24(30)16-13-18-19(25-14-16)15-27(23(18)29)20-8-4-3-7-17(20)21-10-11-26-28(21)22-9-5-6-12-32-22/h10-11,13-14,17,20,22H,2-9,12,15H2,1H3.
What are the key properties of ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-(oxan-2-yl)pyrazol-3-yl]cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 138597761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).