8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid

C27H33N3O7 — CID 24774444

IUPAC8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@@H]1c1ccccn1
InChIInChI=1S/C27H33N3O7/c1-36-26(34)21-23(18-12-7-9-15-28-18)30(17-11-5-3-4-6-14-20(31)32)24(19-13-8-10-16-29-19)22(25(21)33)27(35)37-2/h7-10,12-13,15-16,21-24H,3-6,11,14,17H2,1-2H3,(H,31,32)/t21?,22?,23-,24+
InChIKeyCGCCJOQRVQUCFH-ULBZPVTCSA-N
MW511.58 g/mol
LogP3.15
Rot. Bonds12

About 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid

8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid (PubChem CID 24774444) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid
PubChem CID24774444
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@@H]1c1ccccn1
InChIInChI=1S/C27H33N3O7/c1-36-26(34)21-23(18-12-7-9-15-28-18)30(17-11-5-3-4-6-14-20(31)32)24(19-13-8-10-16-29-19)22(25(21)33)27(35)37-2/h7-10,12-13,15-16,21-24H,3-6,11,14,17H2,1-2H3,(H,31,32)/t21?,22?,23-,24+
InChIKeyCGCCJOQRVQUCFH-ULBZPVTCSA-N
XLogP3.15
TPSA135.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid?
The IUPAC name of 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid (CID 24774444) is 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid.
What is the SMILES notation for 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid?
The canonical SMILES for 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid is COC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCCCCCCC(=O)O)[C@@H]1c1ccccn1.
What is the InChIKey of 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid?
The InChIKey is CGCCJOQRVQUCFH-ULBZPVTCSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-36-26(34)21-23(18-12-7-9-15-28-18)30(17-11-5-3-4-6-14-20(31)32)24(19-13-8-10-16-29-19)22(25(21)33)27(35)37-2/h7-10,12-13,15-16,21-24H,3-6,11,14,17H2,1-2H3,(H,31,32)/t21?,22?,23-,24+.
What are the key properties of 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid?
8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid has a molecular weight of 511.58 g/mol, XLogP of 3.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid is sourced from PubChem (CID 24774444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).