ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate

C25H34ClN5O6S — CID 18698267

IUPACethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N(CCOC2CCCCO2)S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIInChI=1S/C25H34ClN5O6S/c1-2-35-23(32)25(10-4-5-11-25)31(12-14-37-21-7-3-6-13-36-21)38(33,34)17-8-9-18-19(15-17)22(30-24(27)28)29-16-20(18)26/h8-9,15-16,21H,2-7,10-14H2,1H3,(H4,27,28,29,30)
InChIKeyKEPSIMOVRWXUOT-UHFFFAOYSA-N
MW568.10 g/mol
LogP3.20
Rot. Bonds10

About ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate

ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate (PubChem CID 18698267) has the molecular formula C25H34ClN5O6S and a molecular weight of 568.10 g/mol. Its IUPAC name is ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
PubChem CID18698267
Molecular FormulaC25H34ClN5O6S
Molecular Weight568.10 g/mol
Exact Mass567.19
IUPAC Nameethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N(CCOC2CCCCO2)S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIInChI=1S/C25H34ClN5O6S/c1-2-35-23(32)25(10-4-5-11-25)31(12-14-37-21-7-3-6-13-36-21)38(33,34)17-8-9-18-19(15-17)22(30-24(27)28)29-16-20(18)26/h8-9,15-16,21H,2-7,10-14H2,1H3,(H4,27,28,29,30)
InChIKeyKEPSIMOVRWXUOT-UHFFFAOYSA-N
XLogP3.20
TPSA159.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.10
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
2-(4-Chloro-7-{[1-(morpholin-4-ylcarbonyl)cyclopentyl]sulfamoyl}isoquinolin-1-yl)guanidine
CID 9956843
Cycloleucine deriv. 39
CID 9956922
Substituted glycine deriv. 25
CID 16657950
Substituted glycine deriv. 30
CID 16658031
Substituted glycine deriv. 31
CID 16658108
Cyclic deriv. 34
CID 16658181
Cyclic deriv. 35
CID 16658183

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate (CID 18698267) is ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate is CCOC(=O)C1(N(CCOC2CCCCO2)S(=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]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate?
The InChIKey is KEPSIMOVRWXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O6S/c1-2-35-23(32)25(10-4-5-11-25)31(12-14-37-21-7-3-6-13-36-21)38(33,34)17-8-9-18-19(15-17)22(30-24(27)28)29-16-20(18)26/h8-9,15-16,21H,2-7,10-14H2,1H3,(H4,27,28,29,30).
What are the key properties of ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate?
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate has a molecular weight of 568.10 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 18698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).