(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C20H27N3O3 — CID 95861990

IUPAC(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCOc1cc(CN2CCc3[nH]cnc3[C@H]2CC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C20H27N3O3/c1-20(2,3)9-15-18-14(21-11-22-18)5-6-23(15)10-13-7-16(24-4)19-17(8-13)25-12-26-19/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyAMORCOGOTKSOKT-OAHLLOKOSA-N
MW357.45 g/mol
LogP3.68
Rot. Bonds4

About (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95861990) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95861990
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCOc1cc(CN2CCc3[nH]cnc3[C@H]2CC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C20H27N3O3/c1-20(2,3)9-15-18-14(21-11-22-18)5-6-23(15)10-13-7-16(24-4)19-17(8-13)25-12-26-19/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)/t15-/m1/s1
InChIKeyAMORCOGOTKSOKT-OAHLLOKOSA-N
XLogP3.68
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95861990) is (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is COc1cc(CN2CCc3[nH]cnc3[C@H]2CC(C)(C)C)cc2c1OCO2.
What is the InChIKey of (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is AMORCOGOTKSOKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)9-15-18-14(21-11-22-18)5-6-23(15)10-13-7-16(24-4)19-17(8-13)25-12-26-19/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 357.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95861990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).