2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C14H19N3O2 — CID 659804

IUPAC2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1
InChIInChI=1S/C14H19N3O2/c1-14(2)7-12-11(9-19-14)6-10(8-15)13(17-12)16-4-3-5-18/h6,18H,3-5,7,9H2,1-2H3,(H,16,17)
InChIKeyMPSOSWRNBNEUHN-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.60
Rot. Bonds4

About 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 659804) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID659804
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1
InChIInChI=1S/C14H19N3O2/c1-14(2)7-12-11(9-19-14)6-10(8-15)13(17-12)16-4-3-5-18/h6,18H,3-5,7,9H2,1-2H3,(H,16,17)
InChIKeyMPSOSWRNBNEUHN-UHFFFAOYSA-N
XLogP1.60
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 659804) is 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1.
What is the InChIKey of 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is MPSOSWRNBNEUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2)7-12-11(9-19-14)6-10(8-15)13(17-12)16-4-3-5-18/h6,18H,3-5,7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 659804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).