4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C20H25N9O4S2 — CID 139269228

IUPAC4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1ccc2cccc(-c3ccc(S(=O)(=O)N[C@@H]4CCNC4)c(S(N)(=O)=O)c3C3NNNN3)c2n1
InChIInChI=1S/C20H25N9O4S2/c21-16-7-4-11-2-1-3-14(18(11)24-16)13-5-6-15(35(32,33)27-12-8-9-23-10-12)19(34(22,30)31)17(13)20-25-28-29-26-20/h1-7,12,20,23,25-29H,8-10H2,(H2,21,24)(H2,22,30,31)/t12-/m1/s1
InChIKeyOMDGJEBXLRCUNN-GFCCVEGCSA-N
MW519.61 g/mol
LogP-1.11
Rot. Bonds6

About 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269228) has the molecular formula C20H25N9O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269228
Molecular FormulaC20H25N9O4S2
Molecular Weight519.61 g/mol
Exact Mass519.15
IUPAC Name4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1ccc2cccc(-c3ccc(S(=O)(=O)N[C@@H]4CCNC4)c(S(N)(=O)=O)c3C3NNNN3)c2n1
InChIInChI=1S/C20H25N9O4S2/c21-16-7-4-11-2-1-3-14(18(11)24-16)13-5-6-15(35(32,33)27-12-8-9-23-10-12)19(34(22,30)31)17(13)20-25-28-29-26-20/h1-7,12,20,23,25-29H,8-10H2,(H2,21,24)(H2,22,30,31)/t12-/m1/s1
InChIKeyOMDGJEBXLRCUNN-GFCCVEGCSA-N
XLogP-1.11
TPSA205.39 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 5-1.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269228) is 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is Nc1ccc2cccc(-c3ccc(S(=O)(=O)N[C@@H]4CCNC4)c(S(N)(=O)=O)c3C3NNNN3)c2n1.
What is the InChIKey of 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is OMDGJEBXLRCUNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N9O4S2/c21-16-7-4-11-2-1-3-14(18(11)24-16)13-5-6-15(35(32,33)27-12-8-9-23-10-12)19(34(22,30)31)17(13)20-25-28-29-26-20/h1-7,12,20,23,25-29H,8-10H2,(H2,21,24)(H2,22,30,31)/t12-/m1/s1.
What are the key properties of 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 519.61 g/mol, XLogP of -1.11, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoquinolin-8-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).