(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide

C15H17ClN6O3S — CID 16658246

IUPAC(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C15H17ClN6O3S/c16-11-7-20-14(21-15(18)19)10-6-8(3-4-9(10)11)26(24,25)22-5-1-2-12(22)13(17)23/h3-4,6-7,12H,1-2,5H2,(H2,17,23)(H4,18,19,20,21)/t12-/m1/s1
InChIKeyNMLXXSFWQSUYTC-GFCCVEGCSA-N
MW396.86 g/mol
LogP0.43
Rot. Bonds4

About (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide

(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 16658246) has the molecular formula C15H17ClN6O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide
PubChem CID16658246
Molecular FormulaC15H17ClN6O3S
Molecular Weight396.86 g/mol
Exact Mass396.08
IUPAC Name(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C15H17ClN6O3S/c16-11-7-20-14(21-15(18)19)10-6-8(3-4-9(10)11)26(24,25)22-5-1-2-12(22)13(17)23/h3-4,6-7,12H,1-2,5H2,(H2,17,23)(H4,18,19,20,21)/t12-/m1/s1
InChIKeyNMLXXSFWQSUYTC-GFCCVEGCSA-N
XLogP0.43
TPSA157.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 50.43
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'}

Analyze (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide (CID 16658246) is (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is NMLXXSFWQSUYTC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17ClN6O3S/c16-11-7-20-14(21-15(18)19)10-6-8(3-4-9(10)11)26(24,25)22-5-1-2-12(22)13(17)23/h3-4,6-7,12H,1-2,5H2,(H2,17,23)(H4,18,19,20,21)/t12-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide?
(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 396.86 g/mol, XLogP of 0.43, 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]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16658246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).