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

C28H27N3O4S — CID 10481134

IUPACN-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C(=O)NC4CC4)[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)22-15-20-8-5-13-29-26(20)24(16-22)19-7-4-6-18(14-19)21-9-12-25(31(33)17-21)27(32)30-23-10-11-23/h4-9,12-17,23H,10-11H2,1-3H3,(H,30,32)
InChIKeyGQDBCQQOEJGUPN-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-2-carboxamide

N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 10481134) 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-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID10481134
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-2-carboxamide
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C(=O)NC4CC4)[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)22-15-20-8-5-13-29-26(20)24(16-22)19-7-4-6-18(14-19)21-9-12-25(31(33)17-21)27(32)30-23-10-11-23/h4-9,12-17,23H,10-11H2,1-3H3,(H,30,32)
InChIKeyGQDBCQQOEJGUPN-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-2-carboxamide?
The IUPAC name of N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 10481134) is N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide is CC(C)(c1cc(-c2cccc(-c3ccc(C(=O)NC4CC4)[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-2-carboxamide?
The InChIKey is GQDBCQQOEJGUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-28(2,36(3,34)35)22-15-20-8-5-13-29-26(20)24(16-22)19-7-4-6-18(14-19)21-9-12-25(31(33)17-21)27(32)30-23-10-11-23/h4-9,12-17,23H,10-11H2,1-3H3,(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-2-carboxamide?
N-cyclopropyl-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-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-2-carboxamide is sourced from PubChem (CID 10481134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).