tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H30N4O5S — CID 66887727

IUPACtert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3nc(-c4ccc(S(C)(=O)=O)cc4)cc4cc[nH]c(=O)c34)ccc2C1
InChIInChI=1S/C29H30N4O5S/c1-29(2,3)38-28(35)33-14-12-19-15-22(8-5-21(19)17-33)31-26-25-20(11-13-30-27(25)34)16-24(32-26)18-6-9-23(10-7-18)39(4,36)37/h5-11,13,15-16H,12,14,17H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyXAAPTZYNEGWBBN-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66887727) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66887727
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Nametert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Nc3nc(-c4ccc(S(C)(=O)=O)cc4)cc4cc[nH]c(=O)c34)ccc2C1
InChIInChI=1S/C29H30N4O5S/c1-29(2,3)38-28(35)33-14-12-19-15-22(8-5-21(19)17-33)31-26-25-20(11-13-30-27(25)34)16-24(32-26)18-6-9-23(10-7-18)39(4,36)37/h5-11,13,15-16H,12,14,17H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyXAAPTZYNEGWBBN-UHFFFAOYSA-N
XLogP5.03
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162424738
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
1-[8-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-6-(4-methylsulfonylphenyl)-1-oxo-2,7-naphthyridin-2-yl]propane-2-sulfinic acid
CID 66888213
tert-butyl 4-[4-[[3-(6-methoxypyrazin-2-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
CID 66925689
tert-butyl 4-[4-[[8-oxo-3-(2-propan-2-yloxyphenyl)-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidine-1-carboxylate
CID 66888648
6-(3-methylsulfonylphenyl)-8-(3-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 66888045
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 7-(methyl-methylidene-oxo-λ6-sulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142040478
8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 66887444
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66887727) is tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Nc3nc(-c4ccc(S(C)(=O)=O)cc4)cc4cc[nH]c(=O)c34)ccc2C1.
What is the InChIKey of tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XAAPTZYNEGWBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-29(2,3)38-28(35)33-14-12-19-15-22(8-5-21(19)17-33)31-26-25-20(11-13-30-27(25)34)16-24(32-26)18-6-9-23(10-7-18)39(4,36)37/h5-11,13,15-16H,12,14,17H2,1-4H3,(H,30,34)(H,31,32).
What are the key properties of tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66887727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).