(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

C23H23N3O7 — CID 124890945

IUPAC(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
SMILESCOc1cc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)[C@H]3C2=NC(=O)N3C)cc(OC)c1OC
InChIInChI=1S/C23H23N3O7/c1-25-20-14(12-5-6-15-16(7-12)33-11-32-15)10-19(27)26(22(20)24-23(25)28)13-8-17(29-2)21(31-4)18(9-13)30-3/h5-9,14,20H,10-11H2,1-4H3/t14-,20-/m0/s1
InChIKeyCHWOBDDXTVCWEE-XOBRGWDASA-N
MW453.45 g/mol
LogP2.79
Rot. Bonds5

About (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

(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 (PubChem CID 124890945) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124890945
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name(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
SMILESCOc1cc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)[C@H]3C2=NC(=O)N3C)cc(OC)c1OC
InChIInChI=1S/C23H23N3O7/c1-25-20-14(12-5-6-15-16(7-12)33-11-32-15)10-19(27)26(22(20)24-23(25)28)13-8-17(29-2)21(31-4)18(9-13)30-3/h5-9,14,20H,10-11H2,1-4H3/t14-,20-/m0/s1
InChIKeyCHWOBDDXTVCWEE-XOBRGWDASA-N
XLogP2.79
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 91962329
(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
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118736824
1-(1,3-benzodioxol-5-yl)-5-(pyrrolidine-1-carbonyl)-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 15998371
(5R,10S,10aR)-5-(1,3-benzodioxol-5-yl)-9,10-dihydroxy-7,8-dimethoxy-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 10763446
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337097
[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 134836093
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98085442

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)[C@H]3C2=NC(=O)N3C)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is CHWOBDDXTVCWEE-XOBRGWDASA-N. The full InChI is InChI=1S/C23H23N3O7/c1-25-20-14(12-5-6-15-16(7-12)33-11-32-15)10-19(27)26(22(20)24-23(25)28)13-8-17(29-2)21(31-4)18(9-13)30-3/h5-9,14,20H,10-11H2,1-4H3/t14-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124890945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).