(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

IUPAC(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
SMILESCc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=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
InChIKeySVPMTNSYYHFLCJ-LREBCSMRSA-N
MW557.60 g/mol
LogP1.52
Rot. Bonds7

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 CID155550325
Molecular FormulaC27H35N5O8
Molecular Weight557.60 g/mol
Exact Mass557.25
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
SMILESCc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=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
InChIKeySVPMTNSYYHFLCJ-LREBCSMRSA-N
XLogP1.52
TPSA191.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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).