(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C22H25N3O4 — CID 122452365

IUPAC(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(O)C3CC3)c2c1C(=O)OC(C)(C)CC#N
InChIInChI=1S/C22H25N3O4/c1-13-16(20(27)29-21(2,3)10-11-23)17-14(8-9-22(4,28)15-6-7-15)12-25(5)19(26)18(17)24-13/h12,15,24,28H,6-7,10H2,1-5H3
InChIKeyVQJOKYWKSZQCOW-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.54
Rot. Bonds4

About (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452365) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452365
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(O)C3CC3)c2c1C(=O)OC(C)(C)CC#N
InChIInChI=1S/C22H25N3O4/c1-13-16(20(27)29-21(2,3)10-11-23)17-14(8-9-22(4,28)15-6-7-15)12-25(5)19(26)18(17)24-13/h12,15,24,28H,6-7,10H2,1-5H3
InChIKeyVQJOKYWKSZQCOW-UHFFFAOYSA-N
XLogP2.54
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452365) is (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is Cc1[nH]c2c(=O)n(C)cc(C#CC(C)(O)C3CC3)c2c1C(=O)OC(C)(C)CC#N.
What is the InChIKey of (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is VQJOKYWKSZQCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-13-16(20(27)29-21(2,3)10-11-23)17-14(8-9-22(4,28)15-6-7-15)12-25(5)19(26)18(17)24-13/h12,15,24,28H,6-7,10H2,1-5H3.
What are the key properties of (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).