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

C21H21N3O5 — CID 98084751

IUPAC(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
SMILESCOc1cc([C@H]2CC(=O)NC3=NC(=O)N(c4ccccc4)[C@H]32)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-27-15-9-12(10-16(28-2)19(15)29-3)14-11-17(25)22-20-18(14)24(21(26)23-20)13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,22,23,25,26)/t14-,18+/m1/s1
InChIKeyBDBILAUCZYGTAO-KDOFPFPSSA-N
MW395.42 g/mol
LogP2.72
Rot. Bonds5

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

(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione (PubChem CID 98084751) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione.

Molecular Properties

Compound Name(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
PubChem CID98084751
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione
SMILESCOc1cc([C@H]2CC(=O)NC3=NC(=O)N(c4ccccc4)[C@H]32)cc(OC)c1OC
InChIInChI=1S/C21H21N3O5/c1-27-15-9-12(10-16(28-2)19(15)29-3)14-11-17(25)22-20-18(14)24(21(26)23-20)13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,22,23,25,26)/t14-,18+/m1/s1
InChIKeyBDBILAUCZYGTAO-KDOFPFPSSA-N
XLogP2.72
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362
(4S)-3-(4-chlorophenyl)-1-phenyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136678955
4-phenyl-3-(3,4,5-trimethoxyphenyl)-3H-1,2,4-triazole-5-thione
CID 57363113
6,7-dimethoxy-4-methyl-3-phenyl-1,4-dihydroquinazolin-2-one
CID 102384479
2,4-diphenyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine
CID 45123130
(7S)-3-(3-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51717998
(9S)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676654
(9R)-9-(3,4-dimethoxyphenyl)-2-phenyl-8,9-dihydro-6H-triazolo[4,5-f]quinolin-7-one
CID 136676655
3-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51043538
(5R)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774706

Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
The IUPAC name of (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione (CID 98084751) is (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione.
What is the SMILES notation for (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
The canonical SMILES for (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione is COc1cc([C@H]2CC(=O)NC3=NC(=O)N(c4ccccc4)[C@H]32)cc(OC)c1OC.
What is the InChIKey of (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
The InChIKey is BDBILAUCZYGTAO-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-27-15-9-12(10-16(28-2)19(15)29-3)14-11-17(25)22-20-18(14)24(21(26)23-20)13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,22,23,25,26)/t14-,18+/m1/s1.
What are the key properties of (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione?
(7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione has a molecular weight of 395.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-1-phenyl-7-(3,4,5-trimethoxyphenyl)-4,6,7,7a-tetrahydroimidazo[4,5-b]pyridine-2,5-dione is sourced from PubChem (CID 98084751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).