methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate

C19H19N5O3 — CID 67449562

IUPACmethyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(C(=O)OC)n3)c2cn1
InChIInChI=1S/C19H19N5O3/c1-3-20-19(26)24-17-10-12-6-4-7-14(13(12)11-21-17)22-16-9-5-8-15(23-16)18(25)27-2/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,21,24,26)
InChIKeyLKLOTSIBFIFXKP-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.30
Rot. Bonds5

About methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate

methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate (PubChem CID 67449562) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
PubChem CID67449562
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Namemethyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
SMILESCCNC(=O)Nc1cc2cccc(Nc3cccc(C(=O)OC)n3)c2cn1
InChIInChI=1S/C19H19N5O3/c1-3-20-19(26)24-17-10-12-6-4-7-14(13(12)11-21-17)22-16-9-5-8-15(23-16)18(25)27-2/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,21,24,26)
InChIKeyLKLOTSIBFIFXKP-UHFFFAOYSA-N
XLogP3.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
tert-butyl 4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzoate
CID 67449051
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N,N-dimethylbenzamide;hydrochloride
CID 89499827
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
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate (CID 67449562) is methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate is CCNC(=O)Nc1cc2cccc(Nc3cccc(C(=O)OC)n3)c2cn1.
What is the InChIKey of methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate?
The InChIKey is LKLOTSIBFIFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-3-20-19(26)24-17-10-12-6-4-7-14(13(12)11-21-17)22-16-9-5-8-15(23-16)18(25)27-2/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,21,24,26).
What are the key properties of methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate?
methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 67449562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).