(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid

C16H18ClN5O4S — CID 16658183

IUPAC(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12
InChIInChI=1S/C16H18ClN5O4S/c17-12-8-20-14(21-16(18)19)11-7-9(4-5-10(11)12)27(25,26)22-6-2-1-3-13(22)15(23)24/h4-5,7-8,13H,1-3,6H2,(H,23,24)(H4,18,19,20,21)/t13-/m1/s1
InChIKeySFSCYVUZGPRXIE-CYBMUJFWSA-N
MW411.87 g/mol
LogP1.42
Rot. Bonds4

About (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid

(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 16658183) has the molecular formula C16H18ClN5O4S and a molecular weight of 411.87 g/mol. Its IUPAC name is (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid
PubChem CID16658183
Molecular FormulaC16H18ClN5O4S
Molecular Weight411.87 g/mol
Exact Mass411.08
IUPAC Name(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12
InChIInChI=1S/C16H18ClN5O4S/c17-12-8-20-14(21-16(18)19)11-7-9(4-5-10(11)12)27(25,26)22-6-2-1-3-13(22)15(23)24/h4-5,7-8,13H,1-3,6H2,(H,23,24)(H4,18,19,20,21)/t13-/m1/s1
InChIKeySFSCYVUZGPRXIE-CYBMUJFWSA-N
XLogP1.42
TPSA151.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid (CID 16658183) is (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12.
What is the InChIKey of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is SFSCYVUZGPRXIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18ClN5O4S/c17-12-8-20-14(21-16(18)19)11-7-9(4-5-10(11)12)27(25,26)22-6-2-1-3-13(22)15(23)24/h4-5,7-8,13H,1-3,6H2,(H,23,24)(H4,18,19,20,21)/t13-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid?
(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 411.87 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 16658183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).