(7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione

C19H14ClN3O4 — CID 124891178

IUPAC(7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=NC(=O)N2c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H14ClN3O4/c20-11-2-4-12(5-3-11)23-17-13(8-16(24)21-18(17)22-19(23)25)10-1-6-14-15(7-10)27-9-26-14/h1-7,13,17H,8-9H2,(H,21,22,24,25)/t13-,17+/m1/s1
InChIKeyLEJNNAHBUPUGTH-DYVFJYSZSA-N
MW383.79 g/mol
LogP3.08
Rot. Bonds2

About (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione

(7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione (PubChem CID 124891178) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione.

Molecular Properties

Compound Name(7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
PubChem CID124891178
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Name(7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=NC(=O)N2c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H14ClN3O4/c20-11-2-4-12(5-3-11)23-17-13(8-16(24)21-18(17)22-19(23)25)10-1-6-14-15(7-10)27-9-26-14/h1-7,13,17H,8-9H2,(H,21,22,24,25)/t13-,17+/m1/s1
InChIKeyLEJNNAHBUPUGTH-DYVFJYSZSA-N
XLogP3.08
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1,3-thiazolidin-4-one
CID 2987831
(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
CID 98084751
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-methylphenoxy)-1-(4-fluorophenyl)azetidin-2-one
CID 1046176
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
CID 45041096
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
(1S,3aS,6aR)-1-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11168623
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858271
(1R,3aS,6aR)-5-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 12995841
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-phenoxyazetidin-2-one
CID 621192
(7S,7aS)-7-(1,3-benzodioxol-5-yl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione
CID 124890945
1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4669332
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095

Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
The IUPAC name of (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione (CID 124891178) is (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione.
What is the SMILES notation for (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
The canonical SMILES for (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione is O=C1C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=NC(=O)N2c2ccc(Cl)cc2)N1.
What is the InChIKey of (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
The InChIKey is LEJNNAHBUPUGTH-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c20-11-2-4-12(5-3-11)23-17-13(8-16(24)21-18(17)22-19(23)25)10-1-6-14-15(7-10)27-9-26-14/h1-7,13,17H,8-9H2,(H,21,22,24,25)/t13-,17+/m1/s1.
What are the key properties of (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
(7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione has a molecular weight of 383.79 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione is sourced from PubChem (CID 124891178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).