3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid

C25H23N5O3 — CID 67450151

IUPAC3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3cccc(C(=O)O)c3)c2cn1
InChIInChI=1S/C25H23N5O3/c1-3-26-25(33)30-23-13-20-19(16-9-10-27-15(2)11-16)7-8-22(21(20)14-28-23)29-18-6-4-5-17(12-18)24(31)32/h4-14,29H,3H2,1-2H3,(H,31,32)(H2,26,28,30,33)
InChIKeyYRUUNFHQHJGHTP-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.19
Rot. Bonds6

About 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid

3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid (PubChem CID 67450151) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
PubChem CID67450151
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3cccc(C(=O)O)c3)c2cn1
InChIInChI=1S/C25H23N5O3/c1-3-26-25(33)30-23-13-20-19(16-9-10-27-15(2)11-16)7-8-22(21(20)14-28-23)29-18-6-4-5-17(12-18)24(31)32/h4-14,29H,3H2,1-2H3,(H,31,32)(H2,26,28,30,33)
InChIKeyYRUUNFHQHJGHTP-UHFFFAOYSA-N
XLogP5.19
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid with MolForge

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Related Compounds

1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
CID 67450257
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
CID 66576334
methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate
CID 66576338
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
CID 123246444
[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
CID 123138368
1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea
CID 67450364
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 123474336
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid (CID 67450151) is 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid is CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3cccc(C(=O)O)c3)c2cn1.
What is the InChIKey of 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid?
The InChIKey is YRUUNFHQHJGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-3-26-25(33)30-23-13-20-19(16-9-10-27-15(2)11-16)7-8-22(21(20)14-28-23)29-18-6-4-5-17(12-18)24(31)32/h4-14,29H,3H2,1-2H3,(H,31,32)(H2,26,28,30,33).
What are the key properties of 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid?
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid has a molecular weight of 441.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid is sourced from PubChem (CID 67450151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).