7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide

C21H24N4O4 — CID 156822645

About 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide

7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide (PubChem CID 156822645) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
• PubChem CID: 156822645
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
• SMILES: CC(C)Nc1c(C(=O)NCCC(C)(C)O)cnc2c1Oc1cc(C#N)ccc1O2
• InChI: InChI=1S/C21H24N4O4/c1-12(2)25-17-14(19(26)23-8-7-21(3,4)27)11-24-20-18(17)28-16-9-13(10-22)5-6-15(16)29-20/h5-6,9,11-12,27H,7-8H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: ZSWYMLYXIGLBRL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 116.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide (CID 156822645) is 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide is CC(C)Nc1c(C(=O)NCCC(C)(C)O)cnc2c1Oc1cc(C#N)ccc1O2.

What is the InChIKey of 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?

The InChIKey is ZSWYMLYXIGLBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-12(2)25-17-14(19(26)23-8-7-21(3,4)27)11-24-20-18(17)28-16-9-13(10-22)5-6-15(16)29-20/h5-6,9,11-12,27H,7-8H2,1-4H3,(H,23,26)(H,24,25).

What are the key properties of 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?

7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyano-N-(3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 156822645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).