(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C20H20N4O2 — CID 95194123

IUPAC(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESc1cncc(CN2CCc3[nH]cnc3[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H20N4O2/c1-2-14(11-21-6-1)12-24-7-5-16-19(23-13-22-16)20(24)15-3-4-17-18(10-15)26-9-8-25-17/h1-4,6,10-11,13,20H,5,7-9,12H2,(H,22,23)/t20-/m0/s1
InChIKeyGKWICQYYNGSJRY-FQEVSTJZSA-N
MW348.41 g/mol
LogP2.72
Rot. Bonds3

About (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95194123) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95194123
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESc1cncc(CN2CCc3[nH]cnc3[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H20N4O2/c1-2-14(11-21-6-1)12-24-7-5-16-19(23-13-22-16)20(24)15-3-4-17-18(10-15)26-9-8-25-17/h1-4,6,10-11,13,20H,5,7-9,12H2,(H,22,23)/t20-/m0/s1
InChIKeyGKWICQYYNGSJRY-FQEVSTJZSA-N
XLogP2.72
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-pyrazol-1-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56863784
(4R)-4-(1-benzofuran-2-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95212685
(4R)-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95861166
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethenylphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95868995
5-[(2-ethylphenyl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56720073
(4R)-5-[(1-ethylindol-6-yl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 99946292
1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone
CID 77084224
5-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 77095717
5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 134695544
5-[(3,4-difluorophenyl)methyl]-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56714216
(4S)-5-[(6-ethoxy-3-pyridinyl)methyl]-4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95220011
5-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 50968286

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95194123) is (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is c1cncc(CN2CCc3[nH]cnc3[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is GKWICQYYNGSJRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-2-14(11-21-6-1)12-24-7-5-16-19(23-13-22-16)20(24)15-3-4-17-18(10-15)26-9-8-25-17/h1-4,6,10-11,13,20H,5,7-9,12H2,(H,22,23)/t20-/m0/s1.
What are the key properties of (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 348.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(pyridin-3-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95194123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).