4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine

C54H62Cl2N6O5 — CID 162222785

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.COC1CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.COC1CCCNC1
InChIInChI=1S/C27H30ClN3O2.C21H19ClN2O2.C6H13NO/c1-27(2,3)25-14-18(9-10-30-25)20-12-21(16-29-15-20)23-8-7-19(13-24(23)28)26(32)31-11-5-6-22(17-31)33-4;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;1-8-6-3-2-4-7-5-6/h7-10,12-16,22H,5-6,11,17H2,1-4H3;4-12H,1-3H3,(H,25,26);6-7H,2-5H2,1H3
InChIKeyZUIUWFJAUQDQAD-UHFFFAOYSA-N
MW946.03 g/mol
LogP11.86
Rot. Bonds8

About 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine

4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine (PubChem CID 162222785) has the molecular formula C54H62Cl2N6O5 and a molecular weight of 946.03 g/mol. Its IUPAC name is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine.

Molecular Properties

Compound Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine
PubChem CID162222785
Molecular FormulaC54H62Cl2N6O5
Molecular Weight946.03 g/mol
Exact Mass944.42
IUPAC Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.COC1CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.COC1CCCNC1
InChIInChI=1S/C27H30ClN3O2.C21H19ClN2O2.C6H13NO/c1-27(2,3)25-14-18(9-10-30-25)20-12-21(16-29-15-20)23-8-7-19(13-24(23)28)26(32)31-11-5-6-22(17-31)33-4;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;1-8-6-3-2-4-7-5-6/h7-10,12-16,22H,5-6,11,17H2,1-4H3;4-12H,1-3H3,(H,25,26);6-7H,2-5H2,1H3
InChIKeyZUIUWFJAUQDQAD-UHFFFAOYSA-N
XLogP11.86
TPSA139.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.03
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine?
The IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine (CID 162222785) is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine.
What is the SMILES notation for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine?
The canonical SMILES for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.COC1CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.COC1CCCNC1.
What is the InChIKey of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine?
The InChIKey is ZUIUWFJAUQDQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2.C21H19ClN2O2.C6H13NO/c1-27(2,3)25-14-18(9-10-30-25)20-12-21(16-29-15-20)23-8-7-19(13-24(23)28)26(32)31-11-5-6-22(17-31)33-4;1-21(2,3)19-10-13(6-7-24-19)15-8-16(12-23-11-15)17-5-4-14(20(25)26)9-18(17)22;1-8-6-3-2-4-7-5-6/h7-10,12-16,22H,5-6,11,17H2,1-4H3;4-12H,1-3H3,(H,25,26);6-7H,2-5H2,1H3.
What are the key properties of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine?
4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine has a molecular weight of 946.03 g/mol, XLogP of 11.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methoxypiperidin-1-yl)methanone;3-methoxypiperidine is sourced from PubChem (CID 162222785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).