(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C12H12Cl2N4O — CID 164757852

IUPAC(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1c(N2C[C@@H]3C[C@H]2CO3)nc2c(Cl)nc(Cl)cc21
InChIInChI=1S/C12H12Cl2N4O/c1-17-8-3-9(13)15-11(14)10(8)16-12(17)18-4-7-2-6(18)5-19-7/h3,6-7H,2,4-5H2,1H3/t6-,7-/m0/s1
InChIKeyOYNWSAYBOWFHMX-BQBZGAKWSA-N
MW299.16 g/mol
LogP2.25
Rot. Bonds1

About (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 164757852) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID164757852
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1c(N2C[C@@H]3C[C@H]2CO3)nc2c(Cl)nc(Cl)cc21
InChIInChI=1S/C12H12Cl2N4O/c1-17-8-3-9(13)15-11(14)10(8)16-12(17)18-4-7-2-6(18)5-19-7/h3,6-7H,2,4-5H2,1H3/t6-,7-/m0/s1
InChIKeyOYNWSAYBOWFHMX-BQBZGAKWSA-N
XLogP2.25
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 163273569
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
(3aS,6aR)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 163273404
(1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 163273450
(1S,4S)-5-(2,6-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 169246358
5-(2,6-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131048767
4,6-dichloro-1,2-dimethylimidazo[4,5-c]pyridine
CID 163273340
2,4,6-trichloro-1-methylimidazo[4,5-c]pyridine
CID 163273649
(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118351904
5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131186257
5-(1-methylbenzimidazol-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 171512025
4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
CID 130861589

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 164757852) is (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Cn1c(N2C[C@@H]3C[C@H]2CO3)nc2c(Cl)nc(Cl)cc21.
What is the InChIKey of (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is OYNWSAYBOWFHMX-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c1-17-8-3-9(13)15-11(14)10(8)16-12(17)18-4-7-2-6(18)5-19-7/h3,6-7H,2,4-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 299.16 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164757852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).