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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Related Compounds

6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
6-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 75461915
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
6-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171492679
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4996157
[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97273167
6-[4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645072
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 22578171
1-(5-cyano-2-pyridinyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 17438163
6-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56820268
(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217

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).