(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid

C15H17N5O4S — CID 57054038

IUPAC(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESNC(N)=Nc1nccc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc12
InChIInChI=1S/C15H17N5O4S/c16-15(17)19-13-11-8-10(4-3-9(11)5-6-18-13)25(23,24)20-7-1-2-12(20)14(21)22/h3-6,8,12H,1-2,7H2,(H,21,22)(H4,16,17,18,19)/t12-/m0/s1
InChIKeyMZNQTQARINFYHL-LBPRGKRZSA-N
MW363.40 g/mol
LogP0.38
Rot. Bonds4

About (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 57054038) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID57054038
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESNC(N)=Nc1nccc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc12
InChIInChI=1S/C15H17N5O4S/c16-15(17)19-13-11-8-10(4-3-9(11)5-6-18-13)25(23,24)20-7-1-2-12(20)14(21)22/h3-6,8,12H,1-2,7H2,(H,21,22)(H4,16,17,18,19)/t12-/m0/s1
InChIKeyMZNQTQARINFYHL-LBPRGKRZSA-N
XLogP0.38
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 54099476
(2R)-1-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 70067610
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70068645
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid (CID 57054038) is (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid is NC(N)=Nc1nccc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc12.
What is the InChIKey of (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is MZNQTQARINFYHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O4S/c16-15(17)19-13-11-8-10(4-3-9(11)5-6-18-13)25(23,24)20-7-1-2-12(20)14(21)22/h3-6,8,12H,1-2,7H2,(H,21,22)(H4,16,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57054038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).