(2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine

C₂₇H₃₅N₅O₈ — CID 155550325

About (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 155550325) has the molecular formula C₂₇H₃₅N₅O₈ and a molecular weight of 557.60 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
• PubChem CID: 155550325
• Molecular Formula: C₂₇H₃₅N₅O₈
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.25
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
• SMILES: Cc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C23H29N5O2.C4H6O6/c1-15-3-4-21-17(13-15)14-20(23-24-16(2)27-30-23)22(26-21)28-9-5-18(6-10-28)25-19-7-11-29-12-8-19;5-1(3(7)8)2(6)4(9)10/h3-4,13-14,18-19,25H,5-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: SVPMTNSYYHFLCJ-LREBCSMRSA-N
• XLogP: 1.52
• TPSA: 191.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine (CID 155550325) is (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine.

What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine is Cc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?

The InChIKey is SVPMTNSYYHFLCJ-LREBCSMRSA-N. The full InChI is InChI=1S/C23H29N5O2.C4H6O6/c1-15-3-4-21-17(13-15)14-20(23-24-16(2)27-30-23)22(26-21)28-9-5-18(6-10-28)25-19-7-11-29-12-8-19;5-1(3(7)8)2(6)4(9)10/h3-4,13-14,18-19,25H,5-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?

(2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 557.60 g/mol, XLogP of 1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;1-[6-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 155550325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155550325 — identifiers, structure, computed properties (public domain)

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