(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

C13H14Cl2N4O — CID 163273404

IUPAC(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
SMILESCn1c(N2C[C@H]3COC[C@H]3C2)nc2c(Cl)nc(Cl)cc21
InChIInChI=1S/C13H14Cl2N4O/c1-18-9-2-10(14)16-12(15)11(9)17-13(18)19-3-7-5-20-6-8(7)4-19/h2,7-8H,3-6H2,1H3/t7-,8+
InChIKeyPNDJEJAPYFKHRP-OCAPTIKFSA-N
MW313.19 g/mol
LogP2.36
Rot. Bonds1

About (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

(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 (PubChem CID 163273404) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163273404
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(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
SMILESCn1c(N2C[C@H]3COC[C@H]3C2)nc2c(Cl)nc(Cl)cc21
InChIInChI=1S/C13H14Cl2N4O/c1-18-9-2-10(14)16-12(15)11(9)17-13(18)19-3-7-5-20-6-8(7)4-19/h2,7-8H,3-6H2,1H3/t7-,8+
InChIKeyPNDJEJAPYFKHRP-OCAPTIKFSA-N
XLogP2.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.36
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

(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164757852
2,4,6-trichloro-1-methylimidazo[4,5-c]pyridine
CID 163273649
4,6-dichloro-1,2-dimethylimidazo[4,5-c]pyridine
CID 163273340
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
(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
5-(6-chloro-2-methylpyrimidin-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121205987
6-chloro-1-methyl-4-(oxan-4-yl)imidazo[4,5-c]pyridine
CID 163273561
(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129381760
(2S,6S)-4-(6-chloro-2-methylpyrimidin-4-yl)-2,6-dimethylmorpholine
CID 129367907
6-chloro-3-methyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-one
CID 176666930
CID 169212568
CID 169212568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(N2C[C@H]3COC[C@H]3C2)nc2c(Cl)nc(Cl)cc21.
What is the InChIKey of (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?
The InChIKey is PNDJEJAPYFKHRP-OCAPTIKFSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-18-9-2-10(14)16-12(15)11(9)17-13(18)19-3-7-5-20-6-8(7)4-19/h2,7-8H,3-6H2,1H3/t7-,8+.
What are the key properties of (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?
(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 has a molecular weight of 313.19 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163273404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).