4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]

C25H24ClN3O4 — CID 161439753

IUPAC4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]
SMILESClc1cc2c(c(-c3ccnc4c3CC3(COCOC3)C4)c1)O[C@@H](c1onc3c1CNCC3)C2
InChIInChI=1S/C25H24ClN3O4/c26-15-5-14-6-22(24-19-10-27-3-2-20(19)29-33-24)32-23(14)17(7-15)16-1-4-28-21-9-25(8-18(16)21)11-30-13-31-12-25/h1,4-5,7,22,27H,2-3,6,8-13H2/t22-/m1/s1
InChIKeyVZCQKUWXVSVZCB-JOCHJYFZSA-N
MW465.94 g/mol
LogP3.80
Rot. Bonds2

About 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]

4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine] (PubChem CID 161439753) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine].

Molecular Properties

Compound Name4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]
PubChem CID161439753
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]
SMILESClc1cc2c(c(-c3ccnc4c3CC3(COCOC3)C4)c1)O[C@@H](c1onc3c1CNCC3)C2
InChIInChI=1S/C25H24ClN3O4/c26-15-5-14-6-22(24-19-10-27-3-2-20(19)29-33-24)32-23(14)17(7-15)16-1-4-28-21-9-25(8-18(16)21)11-30-13-31-12-25/h1,4-5,7,22,27H,2-3,6,8-13H2/t22-/m1/s1
InChIKeyVZCQKUWXVSVZCB-JOCHJYFZSA-N
XLogP3.80
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]?
The IUPAC name of 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine] (CID 161439753) is 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine].
What is the SMILES notation for 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]?
The canonical SMILES for 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine] is Clc1cc2c(c(-c3ccnc4c3CC3(COCOC3)C4)c1)O[C@@H](c1onc3c1CNCC3)C2.
What is the InChIKey of 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]?
The InChIKey is VZCQKUWXVSVZCB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c26-15-5-14-6-22(24-19-10-27-3-2-20(19)29-33-24)32-23(14)17(7-15)16-1-4-28-21-9-25(8-18(16)21)11-30-13-31-12-25/h1,4-5,7,22,27H,2-3,6,8-13H2/t22-/m1/s1.
What are the key properties of 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]?
4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine] has a molecular weight of 465.94 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine] is sourced from PubChem (CID 161439753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).