4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride

C46H51ClN8O5 — CID 159384272

IUPAC4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride
SMILESCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-c3ncccn3)C2)c1.Cc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.Cl.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C23H24N4O2.C12H18N2O.C11H8N2O2.ClH/c1-16-10-13-24-21(14-16)29-18-9-8-17(2)27(15-18)23(28)20-7-4-3-6-19(20)22-25-11-5-12-26-22;1-9-5-6-13-12(7-9)15-11-4-3-10(2)14-8-11;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10;/h3-7,10-14,17-18H,8-9,15H2,1-2H3;5-7,10-11,14H,3-4,8H2,1-2H3;1-7H,(H,14,15);1H/t17-,18-;10-,11-;;/m11../s1
InChIKeyXDBDGGKQTZALBV-WQJSVUTDSA-N
MW831.42 g/mol
LogP8.09
Rot. Bonds8

About 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride

4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride (PubChem CID 159384272) has the molecular formula C46H51ClN8O5 and a molecular weight of 831.42 g/mol. Its IUPAC name is 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride
PubChem CID159384272
Molecular FormulaC46H51ClN8O5
Molecular Weight831.42 g/mol
Exact Mass830.37
IUPAC Name4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride
SMILESCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-c3ncccn3)C2)c1.Cc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.Cl.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C23H24N4O2.C12H18N2O.C11H8N2O2.ClH/c1-16-10-13-24-21(14-16)29-18-9-8-17(2)27(15-18)23(28)20-7-4-3-6-19(20)22-25-11-5-12-26-22;1-9-5-6-13-12(7-9)15-11-4-3-10(2)14-8-11;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10;/h3-7,10-14,17-18H,8-9,15H2,1-2H3;5-7,10-11,14H,3-4,8H2,1-2H3;1-7H,(H,14,15);1H/t17-,18-;10-,11-;;/m11../s1
InChIKeyXDBDGGKQTZALBV-WQJSVUTDSA-N
XLogP8.09
TPSA165.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.42
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride?
The IUPAC name of 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride (CID 159384272) is 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride?
The canonical SMILES for 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride is Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-c3ncccn3)C2)c1.Cc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.Cl.O=C(O)c1ccccc1-c1ncccn1.
What is the InChIKey of 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride?
The InChIKey is XDBDGGKQTZALBV-WQJSVUTDSA-N. The full InChI is InChI=1S/C23H24N4O2.C12H18N2O.C11H8N2O2.ClH/c1-16-10-13-24-21(14-16)29-18-9-8-17(2)27(15-18)23(28)20-7-4-3-6-19(20)22-25-11-5-12-26-22;1-9-5-6-13-12(7-9)15-11-4-3-10(2)14-8-11;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10;/h3-7,10-14,17-18H,8-9,15H2,1-2H3;5-7,10-11,14H,3-4,8H2,1-2H3;1-7H,(H,14,15);1H/t17-,18-;10-,11-;;/m11../s1.
What are the key properties of 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride?
4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride has a molecular weight of 831.42 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-2-methyl-5-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;2-pyrimidin-2-ylbenzoic acid;hydrochloride is sourced from PubChem (CID 159384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).