tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one

C45H54N6O11S — CID 162172328

IUPACtert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc3[nH]c(=O)c4cccnc4c3c2)CC1.O=c1[nH]c2ccc(O)cc2c2ncccc12
InChIInChI=1S/C22H25N3O4.C12H8N2O2.C11H21NO5S/c1-22(2,3)29-21(27)25-11-8-14(9-12-25)28-15-6-7-18-17(13-15)19-16(20(26)24-18)5-4-10-23-19;15-7-3-4-10-9(6-7)11-8(12(16)14-10)2-1-5-13-11;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,24,26);1-6,15H,(H,14,16);9H,5-8H2,1-4H3
InChIKeyZNYLPNMWMCSAIB-UHFFFAOYSA-N
MW887.02 g/mol
LogP7.00
Rot. Bonds4

About tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one

tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 162172328) has the molecular formula C45H54N6O11S and a molecular weight of 887.02 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one
PubChem CID162172328
Molecular FormulaC45H54N6O11S
Molecular Weight887.02 g/mol
Exact Mass886.36
IUPAC Nametert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc3[nH]c(=O)c4cccnc4c3c2)CC1.O=c1[nH]c2ccc(O)cc2c2ncccc12
InChIInChI=1S/C22H25N3O4.C12H8N2O2.C11H21NO5S/c1-22(2,3)29-21(27)25-11-8-14(9-12-25)28-15-6-7-18-17(13-15)19-16(20(26)24-18)5-4-10-23-19;15-7-3-4-10-9(6-7)11-8(12(16)14-10)2-1-5-13-11;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,24,26);1-6,15H,(H,14,16);9H,5-8H2,1-4H3
InChIKeyZNYLPNMWMCSAIB-UHFFFAOYSA-N
XLogP7.00
TPSA223.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.02
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-(methylsulfonyloxymethyl)-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164602392
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one
CID 158585014
tert-butyl 4-(7-bromoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68755012
tert-butyl 4-[4-(2-methyl-4-oxoquinazolin-3-yl)phenoxy]piperidine-1-carboxylate
CID 23151302
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl (3aS,6aR)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[3-(1,3-oxazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;3-(1,3-oxazol-2-yl)phenol
CID 158441338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one (CID 162172328) is tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc3[nH]c(=O)c4cccnc4c3c2)CC1.O=c1[nH]c2ccc(O)cc2c2ncccc12.
What is the InChIKey of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is ZNYLPNMWMCSAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.C12H8N2O2.C11H21NO5S/c1-22(2,3)29-21(27)25-11-8-14(9-12-25)28-15-6-7-18-17(13-15)19-16(20(26)24-18)5-4-10-23-19;15-7-3-4-10-9(6-7)11-8(12(16)14-10)2-1-5-13-11;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,24,26);1-6,15H,(H,14,16);9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one?
tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 887.02 g/mol, XLogP of 7.00, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 162172328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).