[2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid

C25H27N5O4 — CID 66645268

IUPAC[2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid
SMILESCN1Cc2cc(-c3ccc(C(C#N)CNC(=O)N(C(=O)O)C4CCCCC4)cc3)cnc2C1=O
InChIInChI=1S/C25H27N5O4/c1-29-15-19-11-18(13-27-22(19)23(29)31)16-7-9-17(10-8-16)20(12-26)14-28-24(32)30(25(33)34)21-5-3-2-4-6-21/h7-11,13,20-21H,2-6,14-15H2,1H3,(H,28,32)(H,33,34)
InChIKeyVOIUDBRILYXURJ-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.96
Rot. Bonds5

About [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid

[2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid (PubChem CID 66645268) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid.

Molecular Properties

Compound Name[2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid
PubChem CID66645268
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name[2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid
SMILESCN1Cc2cc(-c3ccc(C(C#N)CNC(=O)N(C(=O)O)C4CCCCC4)cc3)cnc2C1=O
InChIInChI=1S/C25H27N5O4/c1-29-15-19-11-18(13-27-22(19)23(29)31)16-7-9-17(10-8-16)20(12-26)14-28-24(32)30(25(33)34)21-5-3-2-4-6-21/h7-11,13,20-21H,2-6,14-15H2,1H3,(H,28,32)(H,33,34)
InChIKeyVOIUDBRILYXURJ-UHFFFAOYSA-N
XLogP3.96
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid 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 [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid?
The IUPAC name of [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid (CID 66645268) is [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid.
What is the SMILES notation for [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid?
The canonical SMILES for [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid is CN1Cc2cc(-c3ccc(C(C#N)CNC(=O)N(C(=O)O)C4CCCCC4)cc3)cnc2C1=O.
What is the InChIKey of [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid?
The InChIKey is VOIUDBRILYXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-29-15-19-11-18(13-27-22(19)23(29)31)16-7-9-17(10-8-16)20(12-26)14-28-24(32)30(25(33)34)21-5-3-2-4-6-21/h7-11,13,20-21H,2-6,14-15H2,1H3,(H,28,32)(H,33,34).
What are the key properties of [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid?
[2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid has a molecular weight of 461.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[4-(6-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl-cyclohexylcarbamic acid is sourced from PubChem (CID 66645268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).