4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C20H25N9O4S2 — CID 155338609

IUPAC4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCc1cc2c(c(C)n1)CCN2c1ccc(S(=O)(=O)N[C@@H]2CCNC2)c(S(N)(=O)=O)c1-c1nn[nH]n1
InChIInChI=1S/C20H25N9O4S2/c1-11-9-16-14(12(2)23-11)6-8-29(16)15-3-4-17(35(32,33)26-13-5-7-22-10-13)19(34(21,30)31)18(15)20-24-27-28-25-20/h3-4,9,13,22,26H,5-8,10H2,1-2H3,(H2,21,30,31)(H,24,25,27,28)/t13-/m1/s1
InChIKeyJPBKKYMGJXWDID-CYBMUJFWSA-N
MW519.61 g/mol
LogP-0.14
Rot. Bonds6

About 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 155338609) has the molecular formula C20H25N9O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID155338609
Molecular FormulaC20H25N9O4S2
Molecular Weight519.61 g/mol
Exact Mass519.15
IUPAC Name4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCc1cc2c(c(C)n1)CCN2c1ccc(S(=O)(=O)N[C@@H]2CCNC2)c(S(N)(=O)=O)c1-c1nn[nH]n1
InChIInChI=1S/C20H25N9O4S2/c1-11-9-16-14(12(2)23-11)6-8-29(16)15-3-4-17(35(32,33)26-13-5-7-22-10-13)19(34(21,30)31)18(15)20-24-27-28-25-20/h3-4,9,13,22,26H,5-8,10H2,1-2H3,(H2,21,30,31)(H,24,25,27,28)/t13-/m1/s1
InChIKeyJPBKKYMGJXWDID-CYBMUJFWSA-N
XLogP-0.14
TPSA188.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide with MolForge

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Related Compounds

4-[3-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
8-[4-[[(3R)-pyrrolidin-3-yl]sulfamoyl]-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 155338611
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
4-[2-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311867
4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159810828
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311462

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 155338609) is 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Cc1cc2c(c(C)n1)CCN2c1ccc(S(=O)(=O)N[C@@H]2CCNC2)c(S(N)(=O)=O)c1-c1nn[nH]n1.
What is the InChIKey of 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is JPBKKYMGJXWDID-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N9O4S2/c1-11-9-16-14(12(2)23-11)6-8-29(16)15-3-4-17(35(32,33)26-13-5-7-22-10-13)19(34(21,30)31)18(15)20-24-27-28-25-20/h3-4,9,13,22,26H,5-8,10H2,1-2H3,(H2,21,30,31)(H,24,25,27,28)/t13-/m1/s1.
What are the key properties of 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 519.61 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 155338609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).