6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H22N4O3 — CID 49162584

IUPAC6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)OCC(C(=O)N1CCN(c3ccc(C#N)cn3)CC1)C2
InChIInChI=1S/C21H22N4O3/c1-27-18-4-3-16-10-17(14-28-19(16)11-18)21(26)25-8-6-24(7-9-25)20-5-2-15(12-22)13-23-20/h2-5,11,13,17H,6-10,14H2,1H3
InChIKeyJADCRKVMLKUHHD-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.86
Rot. Bonds3

About 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 49162584) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID49162584
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)OCC(C(=O)N1CCN(c3ccc(C#N)cn3)CC1)C2
InChIInChI=1S/C21H22N4O3/c1-27-18-4-3-16-10-17(14-28-19(16)11-18)21(26)25-8-6-24(7-9-25)20-5-2-15(12-22)13-23-20/h2-5,11,13,17H,6-10,14H2,1H3
InChIKeyJADCRKVMLKUHHD-UHFFFAOYSA-N
XLogP1.86
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 49162584) is 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc2c(c1)OCC(C(=O)N1CCN(c3ccc(C#N)cn3)CC1)C2.
What is the InChIKey of 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JADCRKVMLKUHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-4-3-16-10-17(14-28-19(16)11-18)21(26)25-8-6-24(7-9-25)20-5-2-15(12-22)13-23-20/h2-5,11,13,17H,6-10,14H2,1H3.
What are the key properties of 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 378.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 49162584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).