2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide

C22H16ClN7O3 — CID 90646896

IUPAC2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
SMILESO=C(Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C(=O)NC2)Nc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H16ClN7O3/c23-14-3-1-2-13(8-14)16-9-19(32)30(17-10-24-22(33)20(16)17)11-18(31)25-15-6-4-12(5-7-15)21-26-28-29-27-21/h1-9H,10-11H2,(H,24,33)(H,25,31)(H,26,27,28,29)
InChIKeyBUVUMAPNDQFBAF-UHFFFAOYSA-N
MW461.87 g/mol
LogP2.23
Rot. Bonds5

About 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide

2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide (PubChem CID 90646896) has the molecular formula C22H16ClN7O3 and a molecular weight of 461.87 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
PubChem CID90646896
Molecular FormulaC22H16ClN7O3
Molecular Weight461.87 g/mol
Exact Mass461.10
IUPAC Name2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
SMILESO=C(Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C(=O)NC2)Nc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H16ClN7O3/c23-14-3-1-2-13(8-14)16-9-19(32)30(17-10-24-22(33)20(16)17)11-18(31)25-15-6-4-12(5-7-15)21-26-28-29-27-21/h1-9H,10-11H2,(H,24,33)(H,25,31)(H,26,27,28,29)
InChIKeyBUVUMAPNDQFBAF-UHFFFAOYSA-N
XLogP2.23
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide (CID 90646896) is 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide is O=C(Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C(=O)NC2)Nc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide?
The InChIKey is BUVUMAPNDQFBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O3/c23-14-3-1-2-13(8-14)16-9-19(32)30(17-10-24-22(33)20(16)17)11-18(31)25-15-6-4-12(5-7-15)21-26-28-29-27-21/h1-9H,10-11H2,(H,24,33)(H,25,31)(H,26,27,28,29).
What are the key properties of 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide?
2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide has a molecular weight of 461.87 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-2,5-dioxo-6,7-dihydropyrrolo[3,4-b]pyridin-1-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 90646896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).