(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C24H22N2O8 — CID 95166366

IUPAC(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1
InChIInChI=1S/C24H22N2O8/c1-30-13-6-4-5-12(7-13)26-10-16(24(28)29)19-20(26)14(9-18(27)25-19)15-8-17-22(34-11-33-17)23(32-3)21(15)31-2/h4-8,10,14H,9,11H2,1-3H3,(H,25,27)(H,28,29)/t14-/m0/s1
InChIKeyYUDZTPBUHXBWEM-AWEZNQCLSA-N
MW466.45 g/mol
LogP3.40
Rot. Bonds6

About (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 95166366) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID95166366
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1
InChIInChI=1S/C24H22N2O8/c1-30-13-6-4-5-12(7-13)26-10-16(24(28)29)19-20(26)14(9-18(27)25-19)15-8-17-22(34-11-33-17)23(32-3)21(15)31-2/h4-8,10,14H,9,11H2,1-3H3,(H,25,27)(H,28,29)/t14-/m0/s1
InChIKeyYUDZTPBUHXBWEM-AWEZNQCLSA-N
XLogP3.40
TPSA117.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95166367
7-(7-methoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 46948795
(7S)-1-(3-chlorophenyl)-7-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51688869
(7R)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974912
(7S)-5-oxo-1-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974910
1-(3-fluorophenyl)-5-oxo-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51049024
(7R)-1-(3-chlorophenyl)-7-(3,4-dihydroxy-2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 95167283
(7S)-7-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974398
(7S)-7-(4-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51974988
7-(2,3-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052182
7-(2,3-dimethoxyphenyl)-1-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51052154
1-(3-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 51043663

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 95166366) is (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1cccc(-n2cc(C(=O)O)c3c2[C@H](c2cc4c(c(OC)c2OC)OCO4)CC(=O)N3)c1.
What is the InChIKey of (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is YUDZTPBUHXBWEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-30-13-6-4-5-12(7-13)26-10-16(24(28)29)19-20(26)14(9-18(27)25-19)15-8-17-22(34-11-33-17)23(32-3)21(15)31-2/h4-8,10,14H,9,11H2,1-3H3,(H,25,27)(H,28,29)/t14-/m0/s1.
What are the key properties of (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
(7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 95166366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).