tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate

C22H25ClN6O4S — CID 18698446

IUPACtert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C22H25ClN6O4S/c1-22(2,3)33-19(30)13-29(12-14-6-4-5-9-26-14)34(31,32)15-7-8-16-17(10-15)20(28-21(24)25)27-11-18(16)23/h4-11H,12-13H2,1-3H3,(H4,24,25,27,28)
InChIKeySVJHZFZIQKMTOT-UHFFFAOYSA-N
MW505.00 g/mol
LogP2.72
Rot. Bonds7

About tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate

tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate (PubChem CID 18698446) has the molecular formula C22H25ClN6O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate
PubChem CID18698446
Molecular FormulaC22H25ClN6O4S
Molecular Weight505.00 g/mol
Exact Mass504.13
IUPAC Nametert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C22H25ClN6O4S/c1-22(2,3)33-19(30)13-29(12-14-6-4-5-9-26-14)34(31,32)15-7-8-16-17(10-15)20(28-21(24)25)27-11-18(16)23/h4-11H,12-13H2,1-3H3,(H4,24,25,27,28)
InChIKeySVJHZFZIQKMTOT-UHFFFAOYSA-N
XLogP2.72
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate (CID 18698446) is tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
The InChIKey is SVJHZFZIQKMTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O4S/c1-22(2,3)33-19(30)13-29(12-14-6-4-5-9-26-14)34(31,32)15-7-8-16-17(10-15)20(28-21(24)25)27-11-18(16)23/h4-11H,12-13H2,1-3H3,(H4,24,25,27,28).
What are the key properties of tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate?
tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate has a molecular weight of 505.00 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetate is sourced from PubChem (CID 18698446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).