(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C27H30ClN3O3 — CID 59077797

IUPAC(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(C#Cc2cc(Cl)c(N3CCC4(C3)OCCO4)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C27H30ClN3O3/c28-23-17-21(6-9-26(32)18-30-11-7-22(26)8-12-30)24(16-20-4-2-1-3-5-20)29-25(23)31-13-10-27(19-31)33-14-15-34-27/h1-5,17,22,32H,7-8,10-16,18-19H2/t26-/m1/s1
InChIKeyQDCHGOWVIUUNKZ-AREMUKBSSA-N
MW480.01 g/mol
LogP3.09
Rot. Bonds3

About (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 59077797) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID59077797
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@]1(C#Cc2cc(Cl)c(N3CCC4(C3)OCCO4)nc2Cc2ccccc2)CN2CCC1CC2
InChIInChI=1S/C27H30ClN3O3/c28-23-17-21(6-9-26(32)18-30-11-7-22(26)8-12-30)24(16-20-4-2-1-3-5-20)29-25(23)31-13-10-27(19-31)33-14-15-34-27/h1-5,17,22,32H,7-8,10-16,18-19H2/t26-/m1/s1
InChIKeyQDCHGOWVIUUNKZ-AREMUKBSSA-N
XLogP3.09
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 59077797) is (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is O[C@]1(C#Cc2cc(Cl)c(N3CCC4(C3)OCCO4)nc2Cc2ccccc2)CN2CCC1CC2.
What is the InChIKey of (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is QDCHGOWVIUUNKZ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c28-23-17-21(6-9-26(32)18-30-11-7-22(26)8-12-30)24(16-20-4-2-1-3-5-20)29-25(23)31-13-10-27(19-31)33-14-15-34-27/h1-5,17,22,32H,7-8,10-16,18-19H2/t26-/m1/s1.
What are the key properties of (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 480.01 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-benzyl-5-chloro-6-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 59077797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).