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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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).