ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate

C18H22ClN5O4S — CID 16658250

IUPACethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIInChI=1S/C18H22ClN5O4S/c1-2-28-16(25)18(7-3-4-8-18)24-29(26,27)11-5-6-12-13(9-11)15(23-17(20)21)22-10-14(12)19/h5-6,9-10,24H,2-4,7-8H2,1H3,(H4,20,21,22,23)
InChIKeyZLWOYEWRYSUZPY-UHFFFAOYSA-N
MW439.93 g/mol
LogP1.95
Rot. Bonds6

About ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate

ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate (PubChem CID 16658250) has the molecular formula C18H22ClN5O4S and a molecular weight of 439.93 g/mol. Its IUPAC name is ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate
PubChem CID16658250
Molecular FormulaC18H22ClN5O4S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Nameethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIInChI=1S/C18H22ClN5O4S/c1-2-28-16(25)18(7-3-4-8-18)24-29(26,27)11-5-6-12-13(9-11)15(23-17(20)21)22-10-14(12)19/h5-6,9-10,24H,2-4,7-8H2,1H3,(H4,20,21,22,23)
InChIKeyZLWOYEWRYSUZPY-UHFFFAOYSA-N
XLogP1.95
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate with MolForge

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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-7-({1-[(4-methylpiperazin-1-yl)carbonyl]cyclopentyl}sulfamoyl)isoquinolin-1-yl]guanidine
CID 9935474
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
2-(4-Chloro-7-{[1-(morpholin-4-ylcarbonyl)cyclopentyl]sulfamoyl}isoquinolin-1-yl)guanidine
CID 9956843
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate (CID 16658250) is ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate is CCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1.
What is the InChIKey of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate?
The InChIKey is ZLWOYEWRYSUZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S/c1-2-28-16(25)18(7-3-4-8-18)24-29(26,27)11-5-6-12-13(9-11)15(23-17(20)21)22-10-14(12)19/h5-6,9-10,24H,2-4,7-8H2,1H3,(H4,20,21,22,23).
What are the key properties of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate?
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate has a molecular weight of 439.93 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 16658250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).