tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C40H53ClN6O7S — CID 161339525

IUPACtert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H26ClN5O2.C18H27NO5S/c1-22(2,3)30-21(29)27-8-6-15(7-9-27)13-28-14-17(12-25-28)16-10-19-18(24-11-16)4-5-20(23)26-19;1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h4-5,10-12,14-15H,6-9,13H2,1-3H3;5-8,15H,9-13H2,1-4H3
InChIKeyVMMDWPNLNFWKLP-UHFFFAOYSA-N
MW797.42 g/mol
LogP8.14
Rot. Bonds7

About tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 161339525) has the molecular formula C40H53ClN6O7S and a molecular weight of 797.42 g/mol. Its IUPAC name is tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID161339525
Molecular FormulaC40H53ClN6O7S
Molecular Weight797.42 g/mol
Exact Mass796.34
IUPAC Nametert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H26ClN5O2.C18H27NO5S/c1-22(2,3)30-21(29)27-8-6-15(7-9-27)13-28-14-17(12-25-28)16-10-19-18(24-11-16)4-5-20(23)26-19;1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h4-5,10-12,14-15H,6-9,13H2,1-3H3;5-8,15H,9-13H2,1-4H3
InChIKeyVMMDWPNLNFWKLP-UHFFFAOYSA-N
XLogP8.14
TPSA146.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.42
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 161339525) is tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is VMMDWPNLNFWKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2.C18H27NO5S/c1-22(2,3)30-21(29)27-8-6-15(7-9-27)13-28-14-17(12-25-28)16-10-19-18(24-11-16)4-5-20(23)26-19;1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h4-5,10-12,14-15H,6-9,13H2,1-3H3;5-8,15H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 797.42 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 161339525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).