N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C24H20N4O5S — CID 22391971

IUPACN-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIInChI=1S/C24H20N4O5S/c1-34(32,33)21-10-7-16(13-28(21)31)15-4-2-5-18(12-15)27-14-20(24(30)26-17-8-9-17)22(29)19-6-3-11-25-23(19)27/h2-7,10-14,17H,8-9H2,1H3,(H,26,30)
InChIKeyNBCHPSOYDQOONH-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.98
Rot. Bonds5

About N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 22391971) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID22391971
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC NameN-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIInChI=1S/C24H20N4O5S/c1-34(32,33)21-10-7-16(13-28(21)31)15-4-2-5-18(12-15)27-14-20(24(30)26-17-8-9-17)22(29)19-6-3-11-25-23(19)27/h2-7,10-14,17H,8-9H2,1H3,(H,26,30)
InChIKeyNBCHPSOYDQOONH-UHFFFAOYSA-N
XLogP1.98
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 22391971) is N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CS(=O)(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-].
What is the InChIKey of N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NBCHPSOYDQOONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-34(32,33)21-10-7-16(13-28(21)31)15-4-2-5-18(12-15)27-14-20(24(30)26-17-8-9-17)22(29)19-6-3-11-25-23(19)27/h2-7,10-14,17H,8-9H2,1H3,(H,26,30).
What are the key properties of N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-(6-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 22391971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).