1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine

C25H29N3O5S — CID 90270934

IUPAC1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine
SMILESCCCNC(=O)c1c(OCc2ccccc2)c(=O)cc(CN(c2ccc(C)cc2)S(=O)O)n1C
InChIInChI=1S/C25H29N3O5S/c1-4-14-26-25(30)23-24(33-17-19-8-6-5-7-9-19)22(29)15-21(27(23)3)16-28(34(31)32)20-12-10-18(2)11-13-20/h5-13,15H,4,14,16-17H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyGWACCXWPMSGNSF-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.56
Rot. Bonds10

About 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine

1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine (PubChem CID 90270934) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine.

Molecular Properties

Compound Name1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine
PubChem CID90270934
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine
SMILESCCCNC(=O)c1c(OCc2ccccc2)c(=O)cc(CN(c2ccc(C)cc2)S(=O)O)n1C
InChIInChI=1S/C25H29N3O5S/c1-4-14-26-25(30)23-24(33-17-19-8-6-5-7-9-19)22(29)15-21(27(23)3)16-28(34(31)32)20-12-10-18(2)11-13-20/h5-13,15H,4,14,16-17H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyGWACCXWPMSGNSF-UHFFFAOYSA-N
XLogP3.56
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine?
The IUPAC name of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine (CID 90270934) is 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine.
What is the SMILES notation for 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine?
The canonical SMILES for 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine is CCCNC(=O)c1c(OCc2ccccc2)c(=O)cc(CN(c2ccc(C)cc2)S(=O)O)n1C.
What is the InChIKey of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine?
The InChIKey is GWACCXWPMSGNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-14-26-25(30)23-24(33-17-19-8-6-5-7-9-19)22(29)15-21(27(23)3)16-28(34(31)32)20-12-10-18(2)11-13-20/h5-13,15H,4,14,16-17H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine?
1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine has a molecular weight of 483.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(4-methyl-N-sulfinoanilino)methyl]-4-oxo-3-phenylmethoxy-2-(propylcarbamoyl)pyridine is sourced from PubChem (CID 90270934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).