tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate

C25H37N5O5S — CID 178016979

IUPACtert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)cc23)CC1
InChIInChI=1S/C25H37N5O5S/c1-25(2,3)35-24(32)29-11-5-6-17(8-12-29)23-19-14-22(27-15-18(19)7-10-26-23)28-20-9-13-30(16-21(20)31)36(4,33)34/h7,10,14-15,17,20-21,31H,5-6,8-9,11-13,16H2,1-4H3,(H,27,28)/t17?,20-,21-/m1/s1
InChIKeyXSEHXFMRIVODET-LTGQRPFBSA-N
MW519.67 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate

tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate (PubChem CID 178016979) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate
PubChem CID178016979
Molecular FormulaC25H37N5O5S
Molecular Weight519.67 g/mol
Exact Mass519.25
IUPAC Nametert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)cc23)CC1
InChIInChI=1S/C25H37N5O5S/c1-25(2,3)35-24(32)29-11-5-6-17(8-12-29)23-19-14-22(27-15-18(19)7-10-26-23)28-20-9-13-30(16-21(20)31)36(4,33)34/h7,10,14-15,17,20-21,31H,5-6,8-9,11-13,16H2,1-4H3,(H,27,28)/t17?,20-,21-/m1/s1
InChIKeyXSEHXFMRIVODET-LTGQRPFBSA-N
XLogP2.94
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]piperidine-1-carboxylate
CID 178017091
(3R,4R)-4-[[5-[(1S,3S)-3-aminocyclopentyl]-2,6-naphthyridin-3-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 178017023
tert-butyl (4R)-4-(1,3-oxazol-2-yl)azepane-1-carboxylate
CID 170903655
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate
CID 77248283
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea
CID 159649404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate (CID 178016979) is tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate?
The InChIKey is XSEHXFMRIVODET-LTGQRPFBSA-N. The full InChI is InChI=1S/C25H37N5O5S/c1-25(2,3)35-24(32)29-11-5-6-17(8-12-29)23-19-14-22(27-15-18(19)7-10-26-23)28-20-9-13-30(16-21(20)31)36(4,33)34/h7,10,14-15,17,20-21,31H,5-6,8-9,11-13,16H2,1-4H3,(H,27,28)/t17?,20-,21-/m1/s1.
What are the key properties of tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate?
tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]-2,6-naphthyridin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 178016979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).