1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

C27H26N4O3S — CID 174243811

IUPAC1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESC=Cc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1
InChIInChI=1S/C27H26N4O3S/c1-3-19-4-9-24-22(16-19)25(20-5-7-21(8-6-20)27(18-28)10-11-27)23(17-29-24)26(32)30-12-14-31(15-13-30)35(2,33)34/h3-9,16-17H,1,10-15H2,2H3
InChIKeyRQVDIOZWHIOGBG-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.82
Rot. Bonds5

About 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 174243811) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID174243811
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESC=Cc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1
InChIInChI=1S/C27H26N4O3S/c1-3-19-4-9-24-22(16-19)25(20-5-7-21(8-6-20)27(18-28)10-11-27)23(17-29-24)26(32)30-12-14-31(15-13-30)35(2,33)34/h3-9,16-17H,1,10-15H2,2H3
InChIKeyRQVDIOZWHIOGBG-UHFFFAOYSA-N
XLogP3.82
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 174243811) is 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is C=Cc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1.
What is the InChIKey of 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is RQVDIOZWHIOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-3-19-4-9-24-22(16-19)25(20-5-7-21(8-6-20)27(18-28)10-11-27)23(17-29-24)26(32)30-12-14-31(15-13-30)35(2,33)34/h3-9,16-17H,1,10-15H2,2H3.
What are the key properties of 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 486.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethenyl-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 174243811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).