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

C20H22N4O4 — CID 166693869

IUPAC7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NC(C)CCO)cnc2c1Oc1cc(C#N)ccc1O2
InChIInChI=1S/C20H22N4O4/c1-11(2)23-17-14(19(26)24-12(3)6-7-25)10-22-20-18(17)27-16-8-13(9-21)4-5-15(16)28-20/h4-5,8,10-12,25H,6-7H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyUMBKMUQOGUZUJM-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.17
Rot. Bonds6

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

7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide (PubChem CID 166693869) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
PubChem CID166693869
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NC(C)CCO)cnc2c1Oc1cc(C#N)ccc1O2
InChIInChI=1S/C20H22N4O4/c1-11(2)23-17-14(19(26)24-12(3)6-7-25)10-22-20-18(17)27-16-8-13(9-21)4-5-15(16)28-20/h4-5,8,10-12,25H,6-7H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyUMBKMUQOGUZUJM-UHFFFAOYSA-N
XLogP3.17
TPSA116.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide (CID 166693869) is 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide is CC(C)Nc1c(C(=O)NC(C)CCO)cnc2c1Oc1cc(C#N)ccc1O2.
What is the InChIKey of 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
The InChIKey is UMBKMUQOGUZUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-11(2)23-17-14(19(26)24-12(3)6-7-25)10-22-20-18(17)27-16-8-13(9-21)4-5-15(16)28-20/h4-5,8,10-12,25H,6-7H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide?
7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N-(4-hydroxybutan-2-yl)-4-(propan-2-ylamino)-[1,4]benzodioxino[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 166693869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).