4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol

C54H62Cl2N6O5 — CID 162218629

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.CC1(O)CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.CC1(O)CCCNC1
InChIInChI=1S/C27H30ClN3O2.C21H19ClN2O2.C6H13NO/c1-26(2,3)24-14-18(8-10-30-24)20-12-21(16-29-15-20)22-7-6-19(13-23(22)28)25(32)31-11-5-9-27(4,33)17-31;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;1-6(8)3-2-4-7-5-6/h6-8,10,12-16,33H,5,9,11,17H2,1-4H3;4-12H,1-3H3,(H,25,26);7-8H,2-5H2,1H3
InChIKeyZTUXBNVMLKSMPZ-UHFFFAOYSA-N
MW946.03 g/mol
LogP11.33
Rot. Bonds6

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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol

4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol (PubChem CID 162218629) 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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol.

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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol
PubChem CID162218629
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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.CC1(O)CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.CC1(O)CCCNC1
InChIInChI=1S/C27H30ClN3O2.C21H19ClN2O2.C6H13NO/c1-26(2,3)24-14-18(8-10-30-24)20-12-21(16-29-15-20)22-7-6-19(13-23(22)28)25(32)31-11-5-9-27(4,33)17-31;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;1-6(8)3-2-4-7-5-6/h6-8,10,12-16,33H,5,9,11,17H2,1-4H3;4-12H,1-3H3,(H,25,26);7-8H,2-5H2,1H3
InChIKeyZTUXBNVMLKSMPZ-UHFFFAOYSA-N
XLogP11.33
TPSA161.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.03
LogP ≤ 511.33
H-Bond Donors ≤ 54
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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol 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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol?
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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol (CID 162218629) 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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol.
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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol?
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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol is CC(C)(C)c1cc(-c2cncc(-c3ccc(C(=O)O)cc3Cl)c2)ccn1.CC1(O)CCCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C1.CC1(O)CCCNC1.
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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol?
The InChIKey is ZTUXBNVMLKSMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2.C21H19ClN2O2.C6H13NO/c1-26(2,3)24-14-18(8-10-30-24)20-12-21(16-29-15-20)22-7-6-19(13-23(22)28)25(32)31-11-5-9-27(4,33)17-31;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;1-6(8)3-2-4-7-5-6/h6-8,10,12-16,33H,5,9,11,17H2,1-4H3;4-12H,1-3H3,(H,25,26);7-8H,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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol?
4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol has a molecular weight of 946.03 g/mol, XLogP of 11.33, 6 rotatable bonds, 4 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-hydroxy-3-methylpiperidin-1-yl)methanone;3-methylpiperidin-3-ol is sourced from PubChem (CID 162218629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).