(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C22H21N3O2 — CID 95868995

IUPAC(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESC=Cc1cccc([C@@H]2c3nc[nH]c3CCN2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O2/c1-2-15-4-3-5-17(10-15)22-21-18(23-13-24-21)8-9-25(22)12-16-6-7-19-20(11-16)27-14-26-19/h2-7,10-11,13,22H,1,8-9,12,14H2,(H,23,24)/t22-/m1/s1
InChIKeyIRWBYYOTNBAISM-JOCHJYFZSA-N
MW359.43 g/mol
LogP3.93
Rot. Bonds4

About (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95868995) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95868995
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESC=Cc1cccc([C@@H]2c3nc[nH]c3CCN2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O2/c1-2-15-4-3-5-17(10-15)22-21-18(23-13-24-21)8-9-25(22)12-16-6-7-19-20(11-16)27-14-26-19/h2-7,10-11,13,22H,1,8-9,12,14H2,(H,23,24)/t22-/m1/s1
InChIKeyIRWBYYOTNBAISM-JOCHJYFZSA-N
XLogP3.93
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95868995) is (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is C=Cc1cccc([C@@H]2c3nc[nH]c3CCN2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is IRWBYYOTNBAISM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-15-4-3-5-17(10-15)22-21-18(23-13-24-21)8-9-25(22)12-16-6-7-19-20(11-16)27-14-26-19/h2-7,10-11,13,22H,1,8-9,12,14H2,(H,23,24)/t22-/m1/s1.
What are the key properties of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 359.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95868995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).