2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine

C15H18ClN5O3S — CID 16658245

IUPAC2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc12
InChIInChI=1S/C15H18ClN5O3S/c16-13-7-19-14(20-15(17)18)12-6-10(3-4-11(12)13)25(23,24)21-5-1-2-9(21)8-22/h3-4,6-7,9,22H,1-2,5,8H2,(H4,17,18,19,20)/t9-/m1/s1
InChIKeyOQMRNIRRUCXMGT-SECBINFHSA-N
MW383.86 g/mol
LogP0.94
Rot. Bonds4

About 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine

2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine (PubChem CID 16658245) has the molecular formula C15H18ClN5O3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine
PubChem CID16658245
Molecular FormulaC15H18ClN5O3S
Molecular Weight383.86 g/mol
Exact Mass383.08
IUPAC Name2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc12
InChIInChI=1S/C15H18ClN5O3S/c16-13-7-19-14(20-15(17)18)12-6-10(3-4-11(12)13)25(23,24)21-5-1-2-9(21)8-22/h3-4,6-7,9,22H,1-2,5,8H2,(H4,17,18,19,20)/t9-/m1/s1
InChIKeyOQMRNIRRUCXMGT-SECBINFHSA-N
XLogP0.94
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 50.94
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

Substituted glycine deriv. 29
CID 9802514
Substituted glycine deriv. 28
CID 9822928
1-({4-Chloro-1-[(Diaminomethylidene)amino]isoquinolin-7-Yl}sulfonyl)-D-Proline
CID 9843775
Substituted glycine deriv. 27
CID 9930716
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
Cycloleucine deriv. 39
CID 9956922
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Substituted glycine deriv. 24
CID 16657882
Substituted glycine deriv. 25
CID 16657950
Substituted glycine deriv. 30
CID 16658031
Cyclic deriv. 34
CID 16658181

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine (CID 16658245) is 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc12.
What is the InChIKey of 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine?
The InChIKey is OQMRNIRRUCXMGT-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClN5O3S/c16-13-7-19-14(20-15(17)18)12-6-10(3-4-11(12)13)25(23,24)21-5-1-2-9(21)8-22/h3-4,6-7,9,22H,1-2,5,8H2,(H4,17,18,19,20)/t9-/m1/s1.
What are the key properties of 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine?
2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine has a molecular weight of 383.86 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-1-yl]guanidine is sourced from PubChem (CID 16658245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).