(7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione

C23H25N3O6 — CID 124891572

IUPAC(7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C3=NC(=O)N(C)[C@@H]32)cc1
InChIInChI=1S/C23H25N3O6/c1-25-20-16(13-6-8-15(29-2)9-7-13)12-19(27)26(22(20)24-23(25)28)14-10-17(30-3)21(32-5)18(11-14)31-4/h6-11,16,20H,12H2,1-5H3/t16-,20+/m0/s1
InChIKeyVSZUODXXMZFPDQ-OXJNMPFZSA-N
MW439.47 g/mol
LogP3.07
Rot. Bonds6

About (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione

(7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione (PubChem CID 124891572) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione.

Molecular Properties

Compound Name(7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione
PubChem CID124891572
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione
SMILESCOc1ccc([C@@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C3=NC(=O)N(C)[C@@H]32)cc1
InChIInChI=1S/C23H25N3O6/c1-25-20-16(13-6-8-15(29-2)9-7-13)12-19(27)26(22(20)24-23(25)28)14-10-17(30-3)21(32-5)18(11-14)31-4/h6-11,16,20H,12H2,1-5H3/t16-,20+/m0/s1
InChIKeyVSZUODXXMZFPDQ-OXJNMPFZSA-N
XLogP3.07
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione?
The IUPAC name of (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione (CID 124891572) is (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione.
What is the SMILES notation for (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione?
The canonical SMILES for (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione is COc1ccc([C@@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C3=NC(=O)N(C)[C@@H]32)cc1.
What is the InChIKey of (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione?
The InChIKey is VSZUODXXMZFPDQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-25-20-16(13-6-8-15(29-2)9-7-13)12-19(27)26(22(20)24-23(25)28)14-10-17(30-3)21(32-5)18(11-14)31-4/h6-11,16,20H,12H2,1-5H3/t16-,20+/m0/s1.
What are the key properties of (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione?
(7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione has a molecular weight of 439.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR)-7-(4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-7,7a-dihydro-6H-imidazo[4,5-b]pyridine-2,5-dione is sourced from PubChem (CID 124891572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).