6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine

C23H30N2O3S — CID 66868639

IUPAC6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
SMILESCCCCc1nc2c(c3c1CC(C)OC3)CN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C23H30N2O3S/c1-4-5-6-22-19-13-17(3)28-15-21(19)20-14-25(12-11-23(20)24-22)29(26,27)18-9-7-16(2)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3
InChIKeyYLSAXQHLNORWTO-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.94
Rot. Bonds5

About 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine

6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine (PubChem CID 66868639) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine.

Molecular Properties

Compound Name6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
PubChem CID66868639
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
SMILESCCCCc1nc2c(c3c1CC(C)OC3)CN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C23H30N2O3S/c1-4-5-6-22-19-13-17(3)28-15-21(19)20-14-25(12-11-23(20)24-22)29(26,27)18-9-7-16(2)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3
InChIKeyYLSAXQHLNORWTO-UHFFFAOYSA-N
XLogP3.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine?
The IUPAC name of 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine (CID 66868639) is 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine.
What is the SMILES notation for 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine?
The canonical SMILES for 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine is CCCCc1nc2c(c3c1CC(C)OC3)CN(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine?
The InChIKey is YLSAXQHLNORWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-5-6-22-19-13-17(3)28-15-21(19)20-14-25(12-11-23(20)24-22)29(26,27)18-9-7-16(2)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3.
What are the key properties of 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine?
6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine has a molecular weight of 414.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine is sourced from PubChem (CID 66868639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).