N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide

C28H27N3O4S — CID 10391315

IUPACN-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)(c1cc(-c2cccc(-c3cc(C(=O)NC4CC4)c[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)23-14-20-8-5-11-29-26(20)25(15-23)19-7-4-6-18(12-19)21-13-22(17-31(33)16-21)27(32)30-24-9-10-24/h4-8,11-17,24H,9-10H2,1-3H3,(H,30,32)
InChIKeyNUGXMHLDJZPDLJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.37
Rot. Bonds6

About N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide

N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 10391315) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID10391315
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)(c1cc(-c2cccc(-c3cc(C(=O)NC4CC4)c[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)23-14-20-8-5-11-29-26(20)25(15-23)19-7-4-6-18(12-19)21-13-22(17-31(33)16-21)27(32)30-24-9-10-24/h4-8,11-17,24H,9-10H2,1-3H3,(H,30,32)
InChIKeyNUGXMHLDJZPDLJ-UHFFFAOYSA-N
XLogP4.37
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 10391315) is N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide is CC(C)(c1cc(-c2cccc(-c3cc(C(=O)NC4CC4)c[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is NUGXMHLDJZPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)23-14-20-8-5-11-29-26(20)25(15-23)19-7-4-6-18(12-19)21-13-22(17-31(33)16-21)27(32)30-24-9-10-24/h4-8,11-17,24H,9-10H2,1-3H3,(H,30,32).
What are the key properties of N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).