2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C23H26N4O4S — CID 24561374

IUPAC2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)CCCN2CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C23H26N4O4S/c1-31-20-8-9-21-18(15-20)6-4-10-26(21)17-23(28)25-11-13-27(14-12-25)32(29,30)22-7-3-2-5-19(22)16-24/h2-3,5,7-9,15H,4,6,10-14,17H2,1H3
InChIKeyCCZSOMAOXIEUQA-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.85
Rot. Bonds5

About 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24561374) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24561374
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)CCCN2CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C23H26N4O4S/c1-31-20-8-9-21-18(15-20)6-4-10-26(21)17-23(28)25-11-13-27(14-12-25)32(29,30)22-7-3-2-5-19(22)16-24/h2-3,5,7-9,15H,4,6,10-14,17H2,1H3
InChIKeyCCZSOMAOXIEUQA-UHFFFAOYSA-N
XLogP1.85
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24561374) is 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is COc1ccc2c(c1)CCCN2CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CCZSOMAOXIEUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-31-20-8-9-21-18(15-20)6-4-10-26(21)17-23(28)25-11-13-27(14-12-25)32(29,30)22-7-3-2-5-19(22)16-24/h2-3,5,7-9,15H,4,6,10-14,17H2,1H3.
What are the key properties of 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 454.55 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24561374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).