6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H22N4O4 — CID 169219981

IUPAC6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)C(=Cc1cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c1)OC2=O
InChIInChI=1S/C27H22N4O4/c1-34-21-6-7-22-23(15-21)24(35-27(22)33)14-18-3-2-4-20(13-18)26(32)31-11-9-30(10-12-31)25-8-5-19(16-28)17-29-25/h2-8,13-15,17H,9-12H2,1H3
InChIKeyBLGUHADDBLWMSK-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.59
Rot. Bonds4

About 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219981) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID169219981
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)C(=Cc1cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c1)OC2=O
InChIInChI=1S/C27H22N4O4/c1-34-21-6-7-22-23(15-21)24(35-27(22)33)14-18-3-2-4-20(13-18)26(32)31-11-9-30(10-12-31)25-8-5-19(16-28)17-29-25/h2-8,13-15,17H,9-12H2,1H3
InChIKeyBLGUHADDBLWMSK-UHFFFAOYSA-N
XLogP3.59
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-fluoro-5-[(Z)-[3-oxo-6-(trifluoromethoxy)-2-benzofuran-1-ylidene]methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219597
6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219807
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
[(Z)-2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1-(2-methyl-5-phenoxyphenyl)ethenyl] formate
CID 169219872
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
5-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290837
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
2-[3-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]ethylcarbamic acid
CID 146484137
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
(3-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755288
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
4-(3-hydroxypyrrolidin-1-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358262

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219981) is 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc2c(c1)C(=Cc1cccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)c1)OC2=O.
What is the InChIKey of 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BLGUHADDBLWMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-34-21-6-7-22-23(15-21)24(35-27(22)33)14-18-3-2-4-20(13-18)26(32)31-11-9-30(10-12-31)25-8-5-19(16-28)17-29-25/h2-8,13-15,17H,9-12H2,1H3.
What are the key properties of 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 466.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(6-methoxy-3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).