6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline

C28H32N4O3S — CID 156683762

IUPAC6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
SMILES[C-]#[N+]Cc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(N4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H32N4O3S/c1-29-19-21-6-11-26-25(18-21)28(32-16-12-22(13-17-32)31-14-4-3-5-15-31)27(20-30-26)36(33,34)24-9-7-23(35-2)8-10-24/h6-11,18,20,22H,3-5,12-17,19H2,2H3
InChIKeyYCMXBDHOCZNAPG-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.95
Rot. Bonds6

About 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline

6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline (PubChem CID 156683762) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
PubChem CID156683762
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline
SMILES[C-]#[N+]Cc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(N4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H32N4O3S/c1-29-19-21-6-11-26-25(18-21)28(32-16-12-22(13-17-32)31-14-4-3-5-15-31)27(20-30-26)36(33,34)24-9-7-23(35-2)8-10-24/h6-11,18,20,22H,3-5,12-17,19H2,2H3
InChIKeyYCMXBDHOCZNAPG-UHFFFAOYSA-N
XLogP4.95
TPSA67.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline with MolForge

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Related Compounds

N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 10006046
8-[6-Methoxy-3-(4-methoxybenzenesulfonyl)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 12006038
6-Methoxy-4-(4-(4-methoxyphenyl)piperazin-1-yl)-3-(phenylsulfonyl)quinoline
CID 12006108
3-(4-Ethylbenzenesulfonyl)-6-methoxy-4-(3-methylpiperidin-1-yl)quinoline
CID 16010891
6-Chloro-3-(4-methoxybenzenesulfonyl)-4-(2-methylpiperidin-1-YL)quinoline
CID 16010897
6-Ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
CID 16807349
N-ethyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-sulfonamide
CID 57392108
1-(5-Cyclohexylpentyl)-3-(4-methoxyphenyl)sulfanylquinolin-1-ium iodide
CID 73346568
1-(3-methoxyphenyl)sulfonyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline
CID 101882447
1-(3-methoxyphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714837
1-(4-methoxyphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714839
1-(3-methoxyphenyl)sulfonyl-6-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline
CID 118714855

Frequently Asked Questions

What is the IUPAC name of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
The IUPAC name of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline (CID 156683762) is 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline.
What is the SMILES notation for 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
The canonical SMILES for 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline is [C-]#[N+]Cc1ccc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCC(N4CCCCC4)CC3)c2c1.
What is the InChIKey of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
The InChIKey is YCMXBDHOCZNAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-29-19-21-6-11-26-25(18-21)28(32-16-12-22(13-17-32)31-14-4-3-5-15-31)27(20-30-26)36(33,34)24-9-7-23(35-2)8-10-24/h6-11,18,20,22H,3-5,12-17,19H2,2H3.
What are the key properties of 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline?
6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline has a molecular weight of 504.66 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanomethyl)-3-(4-methoxyphenyl)sulfonyl-4-(4-piperidin-1-ylpiperidin-1-yl)quinoline is sourced from PubChem (CID 156683762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).