(2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid

C25H29N3O4 — CID 67304756

IUPAC(2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid
SMILESCCN1C[C@@H](Oc2ccncc2)C[C@H](C(=O)O)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c1-2-27-17-21(32-20-8-12-26-13-9-20)16-22(25(30)31)23(27)24(29)28-14-10-19(11-15-28)18-6-4-3-5-7-18/h3-10,12-13,21-23H,2,11,14-17H2,1H3,(H,30,31)/t21-,22-,23-/m0/s1
InChIKeyZOUXOTMADFSHBW-VABKMULXSA-N
MW435.52 g/mol
LogP2.94
Rot. Bonds6

About (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid

(2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid (PubChem CID 67304756) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid
PubChem CID67304756
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid
SMILESCCN1C[C@@H](Oc2ccncc2)C[C@H](C(=O)O)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c1-2-27-17-21(32-20-8-12-26-13-9-20)16-22(25(30)31)23(27)24(29)28-14-10-19(11-15-28)18-6-4-3-5-7-18/h3-10,12-13,21-23H,2,11,14-17H2,1H3,(H,30,31)/t21-,22-,23-/m0/s1
InChIKeyZOUXOTMADFSHBW-VABKMULXSA-N
XLogP2.94
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid (CID 67304756) is (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid is CCN1C[C@@H](Oc2ccncc2)C[C@H](C(=O)O)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid?
The InChIKey is ZOUXOTMADFSHBW-VABKMULXSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-27-17-21(32-20-8-12-26-13-9-20)16-22(25(30)31)23(27)24(29)28-14-10-19(11-15-28)18-6-4-3-5-7-18/h3-10,12-13,21-23H,2,11,14-17H2,1H3,(H,30,31)/t21-,22-,23-/m0/s1.
What are the key properties of (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid?
(2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-1-ethyl-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-pyridin-4-yloxypiperidine-3-carboxylic acid is sourced from PubChem (CID 67304756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).