tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate

C23H26N4O3 — CID 67449051

IUPACtert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C(=O)OC(C)(C)C)cc3)c2cn1
InChIInChI=1S/C23H26N4O3/c1-5-24-22(29)27-20-13-16-7-6-8-19(18(16)14-25-20)26-17-11-9-15(10-12-17)21(28)30-23(2,3)4/h6-14,26H,5H2,1-4H3,(H2,24,25,27,29)
InChIKeyZGIDYDJKDJCZSX-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate

tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate (PubChem CID 67449051) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
PubChem CID67449051
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nametert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
SMILESCCNC(=O)Nc1cc2cccc(Nc3ccc(C(=O)OC(C)(C)C)cc3)c2cn1
InChIInChI=1S/C23H26N4O3/c1-5-24-22(29)27-20-13-16-7-6-8-19(18(16)14-25-20)26-17-11-9-15(10-12-17)21(28)30-23(2,3)4/h6-14,26H,5H2,1-4H3,(H2,24,25,27,29)
InChIKeyZGIDYDJKDJCZSX-UHFFFAOYSA-N
XLogP5.08
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 89499827
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
CID 67449562
1-ethyl-3-[8-(imidazo[1,2-a]pyridin-7-ylamino)isoquinolin-3-yl]urea
CID 67449904
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate (CID 67449051) is tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate is CCNC(=O)Nc1cc2cccc(Nc3ccc(C(=O)OC(C)(C)C)cc3)c2cn1.
What is the InChIKey of tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate?
The InChIKey is ZGIDYDJKDJCZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-24-22(29)27-20-13-16-7-6-8-19(18(16)14-25-20)26-17-11-9-15(10-12-17)21(28)30-23(2,3)4/h6-14,26H,5H2,1-4H3,(H2,24,25,27,29).
What are the key properties of tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate?
tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate has a molecular weight of 406.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate is sourced from PubChem (CID 67449051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).