3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one

C22H23N3O4S — CID 90584924

IUPAC3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C22H23N3O4S/c1-3-24-14-19(20(26)18-10-9-15(2)23-21(18)24)22(27)25-12-11-17(13-25)30(28,29)16-7-5-4-6-8-16/h4-10,14,17H,3,11-13H2,1-2H3
InChIKeyZLFUXVPGWMXHDF-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.41
Rot. Bonds4

About 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one

3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one (PubChem CID 90584924) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
PubChem CID90584924
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C22H23N3O4S/c1-3-24-14-19(20(26)18-10-9-15(2)23-21(18)24)22(27)25-12-11-17(13-25)30(28,29)16-7-5-4-6-8-16/h4-10,14,17H,3,11-13H2,1-2H3
InChIKeyZLFUXVPGWMXHDF-UHFFFAOYSA-N
XLogP2.41
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 43811695
1-ethyl-7-methyl-3-(4-pyridin-3-yloxypiperidine-1-carbonyl)-1,8-naphthyridin-4-one
CID 90566061
1-ethyl-3-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-7-methyl-1,8-naphthyridin-4-one
CID 90493323
3-(4-cyclopropyl-2-phenylpiperazine-1-carbonyl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 90566827
3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 90495193
3-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 5309135
1-ethyl-7-methyl-3-[(3S)-3-pyrazin-2-yloxypiperidine-1-carbonyl]-1,8-naphthyridin-4-one
CID 100645686
1-ethyl-7-methyl-3-[(3R)-3-pyrazin-2-yloxypiperidine-1-carbonyl]-1,8-naphthyridin-4-one
CID 100645703
[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-methylquinolin-8-yl)methanone
CID 90587710
N-benzyl-2-[7-methyl-4-oxo-3-(piperidine-1-carbonyl)-1,8-naphthyridin-1-yl]acetamide
CID 53087029
1-ethyl-7-methyl-3-[4-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-1,8-naphthyridin-4-one
CID 46952858
1-ethyl-3-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-7-methyl-1,8-naphthyridin-4-one
CID 121069458

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The IUPAC name of 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one (CID 90584924) is 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The canonical SMILES for 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one is CCn1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c(=O)c2ccc(C)nc21.
What is the InChIKey of 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The InChIKey is ZLFUXVPGWMXHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-24-14-19(20(26)18-10-9-15(2)23-21(18)24)22(27)25-12-11-17(13-25)30(28,29)16-7-5-4-6-8-16/h4-10,14,17H,3,11-13H2,1-2H3.
What are the key properties of 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one has a molecular weight of 425.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 90584924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).