3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile

C25H29N3O5S — CID 55759796

IUPAC3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C25H29N3O5S/c1-32-24-16-19(18-26)8-11-23(24)33-15-5-7-25(29)28-14-4-6-20-17-21(9-10-22(20)28)34(30,31)27-12-2-3-13-27/h8-11,16-17H,2-7,12-15H2,1H3
InChIKeyRMWWYLAIAVJNHV-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.49
Rot. Bonds8

About 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile

3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile (PubChem CID 55759796) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
PubChem CID55759796
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C25H29N3O5S/c1-32-24-16-19(18-26)8-11-23(24)33-15-5-7-25(29)28-14-4-6-20-17-21(9-10-22(20)28)34(30,31)27-12-2-3-13-27/h8-11,16-17H,2-7,12-15H2,1H3
InChIKeyRMWWYLAIAVJNHV-UHFFFAOYSA-N
XLogP3.49
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 18096105
2-(2,3-dichlorophenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24526023
1-[2-oxo-2-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 24604285
2-(2-methoxy-5-methylphenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097874
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
(4-cyano-2-methoxyphenyl) 2-bromo-5-pyrrolidin-1-ylsulfonylbenzoate
CID 26891996
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
N-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butyl]benzamide
CID 55433799

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile (CID 55759796) is 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile?
The InChIKey is RMWWYLAIAVJNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-32-24-16-19(18-26)8-11-23(24)33-15-5-7-25(29)28-14-4-6-20-17-21(9-10-22(20)28)34(30,31)27-12-2-3-13-27/h8-11,16-17H,2-7,12-15H2,1H3.
What are the key properties of 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile?
3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile has a molecular weight of 483.59 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-oxo-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butoxy]benzonitrile is sourced from PubChem (CID 55759796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).