8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane

C20H26ClN5O2 — CID 163273760

IUPAC8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane
SMILESCn1c(N2CCC3(CCOC3)CC2)nc2c(N3C[C@H]4C[C@@H]3CO4)nc(Cl)cc21
InChIInChI=1S/C20H26ClN5O2/c1-24-15-9-16(21)22-18(26-10-14-8-13(26)11-28-14)17(15)23-19(24)25-5-2-20(3-6-25)4-7-27-12-20/h9,13-14H,2-8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyWJIHAZWSEXRRCO-ZIAGYGMSSA-N
MW403.91 g/mol
LogP2.61
Rot. Bonds2

About 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane

8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 163273760) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID163273760
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane
SMILESCn1c(N2CCC3(CCOC3)CC2)nc2c(N3C[C@H]4C[C@@H]3CO4)nc(Cl)cc21
InChIInChI=1S/C20H26ClN5O2/c1-24-15-9-16(21)22-18(26-10-14-8-13(26)11-28-14)17(15)23-19(24)25-5-2-20(3-6-25)4-7-27-12-20/h9,13-14H,2-8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyWJIHAZWSEXRRCO-ZIAGYGMSSA-N
XLogP2.61
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane (CID 163273760) is 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane is Cn1c(N2CCC3(CCOC3)CC2)nc2c(N3C[C@H]4C[C@@H]3CO4)nc(Cl)cc21.
What is the InChIKey of 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is WJIHAZWSEXRRCO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-24-15-9-16(21)22-18(26-10-14-8-13(26)11-28-14)17(15)23-19(24)25-5-2-20(3-6-25)4-7-27-12-20/h9,13-14H,2-8,10-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane?
8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 403.91 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-chloro-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 163273760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).