(6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C22H27ClN4O5 — CID 90374235

IUPAC(6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1(C)OCC(c2nnc(-c3cnc(C4=C[C@H](C(C)(C)C)N(C(=O)O)CC4)c(Cl)c3)o2)O1
InChIInChI=1S/C22H27ClN4O5/c1-21(2,3)16-9-12(6-7-27(16)20(28)29)17-14(23)8-13(10-24-17)18-25-26-19(31-18)15-11-30-22(4,5)32-15/h8-10,15-16H,6-7,11H2,1-5H3,(H,28,29)/t15?,16-/m1/s1
InChIKeyUDNDVTWEGLVKIP-OEMAIJDKSA-N
MW462.93 g/mol
LogP4.79
Rot. Bonds3

About (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

(6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 90374235) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID90374235
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Name(6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1(C)OCC(c2nnc(-c3cnc(C4=C[C@H](C(C)(C)C)N(C(=O)O)CC4)c(Cl)c3)o2)O1
InChIInChI=1S/C22H27ClN4O5/c1-21(2,3)16-9-12(6-7-27(16)20(28)29)17-14(23)8-13(10-24-17)18-25-26-19(31-18)15-11-30-22(4,5)32-15/h8-10,15-16H,6-7,11H2,1-5H3,(H,28,29)/t15?,16-/m1/s1
InChIKeyUDNDVTWEGLVKIP-OEMAIJDKSA-N
XLogP4.79
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 90374235) is (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC1(C)OCC(c2nnc(-c3cnc(C4=C[C@H](C(C)(C)C)N(C(=O)O)CC4)c(Cl)c3)o2)O1.
What is the InChIKey of (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is UDNDVTWEGLVKIP-OEMAIJDKSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-21(2,3)16-9-12(6-7-27(16)20(28)29)17-14(23)8-13(10-24-17)18-25-26-19(31-18)15-11-30-22(4,5)32-15/h8-10,15-16H,6-7,11H2,1-5H3,(H,28,29)/t15?,16-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 462.93 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-4-[3-chloro-5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 90374235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).