tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C22H30N4O4S — CID 170324951

IUPACtert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESCN(C)S(=O)(=O)Cc1ccc(Nc2cc3c(cn2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C22H30N4O4S/c1-22(2,3)30-21(27)26-11-10-17-13-23-20(12-18(17)14-26)24-19-8-6-16(7-9-19)15-31(28,29)25(4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,23,24)
InChIKeyVTMLAXWUYNRXKC-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 170324951) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
PubChem CID170324951
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nametert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESCN(C)S(=O)(=O)Cc1ccc(Nc2cc3c(cn2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C22H30N4O4S/c1-22(2,3)30-21(27)26-11-10-17-13-23-20(12-18(17)14-26)24-19-8-6-16(7-9-19)15-31(28,29)25(4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,23,24)
InChIKeyVTMLAXWUYNRXKC-UHFFFAOYSA-N
XLogP3.51
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324130
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 7-[[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 142483788
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 170324951) is tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is CN(C)S(=O)(=O)Cc1ccc(Nc2cc3c(cn2)CCN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The InChIKey is VTMLAXWUYNRXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-22(2,3)30-21(27)26-11-10-17-13-23-20(12-18(17)14-26)24-19-8-6-16(7-9-19)15-31(28,29)25(4)5/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(dimethylsulfamoylmethyl)anilino]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 170324951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).