5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile

C23H22N4O — CID 172599187

IUPAC5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile
SMILESCN1CCC(Nc2cc3c(C#CCc4ccccc4)c(C#N)oc3cn2)CC1
InChIInChI=1S/C23H22N4O/c1-27-12-10-18(11-13-27)26-23-14-20-19(21(15-24)28-22(20)16-25-23)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14,16,18H,8,10-13H2,1H3,(H,25,26)
InChIKeyJRGFXEIJUQBSFC-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.80
Rot. Bonds3

About 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile

5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172599187) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile
PubChem CID172599187
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile
SMILESCN1CCC(Nc2cc3c(C#CCc4ccccc4)c(C#N)oc3cn2)CC1
InChIInChI=1S/C23H22N4O/c1-27-12-10-18(11-13-27)26-23-14-20-19(21(15-24)28-22(20)16-25-23)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14,16,18H,8,10-13H2,1H3,(H,25,26)
InChIKeyJRGFXEIJUQBSFC-UHFFFAOYSA-N
XLogP3.80
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile (CID 172599187) is 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile is CN1CCC(Nc2cc3c(C#CCc4ccccc4)c(C#N)oc3cn2)CC1.
What is the InChIKey of 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile?
The InChIKey is JRGFXEIJUQBSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-27-12-10-18(11-13-27)26-23-14-20-19(21(15-24)28-22(20)16-25-23)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,14,16,18H,8,10-13H2,1H3,(H,25,26).
What are the key properties of 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile?
5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpiperidin-4-yl)amino]-3-(3-phenylprop-1-ynyl)furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172599187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).