[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid

C20H21N5O4 — CID 123138368

IUPAC[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(CO)c3)ccc(CNC(=O)O)c2cn1
InChIInChI=1S/C20H21N5O4/c1-2-21-19(27)25-18-8-16-15(12-5-6-22-14(7-12)11-26)4-3-13(9-24-20(28)29)17(16)10-23-18/h3-8,10,24,26H,2,9,11H2,1H3,(H,28,29)(H2,21,23,25,27)
InChIKeyCSHGVTJULYSUCX-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.70
Rot. Bonds6

About [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid

[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid (PubChem CID 123138368) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
PubChem CID123138368
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(CO)c3)ccc(CNC(=O)O)c2cn1
InChIInChI=1S/C20H21N5O4/c1-2-21-19(27)25-18-8-16-15(12-5-6-22-14(7-12)11-26)4-3-13(9-24-20(28)29)17(16)10-23-18/h3-8,10,24,26H,2,9,11H2,1H3,(H,28,29)(H2,21,23,25,27)
InChIKeyCSHGVTJULYSUCX-UHFFFAOYSA-N
XLogP2.70
TPSA136.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid with MolForge

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Related Compounds

[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
CID 123246444
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
CID 66576334
N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]-2-(1H-imidazol-5-yl)acetamide
CID 66576652
methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate
CID 66576338
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151
1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
CID 67450257
[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 123425870
3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide
CID 140659763
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 123474336
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid?
The IUPAC name of [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid (CID 123138368) is [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid.
What is the SMILES notation for [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid?
The canonical SMILES for [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid is CCNC(=O)Nc1cc2c(-c3ccnc(CO)c3)ccc(CNC(=O)O)c2cn1.
What is the InChIKey of [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid?
The InChIKey is CSHGVTJULYSUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-21-19(27)25-18-8-16-15(12-5-6-22-14(7-12)11-26)4-3-13(9-24-20(28)29)17(16)10-23-18/h3-8,10,24,26H,2,9,11H2,1H3,(H,28,29)(H2,21,23,25,27).
What are the key properties of [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid?
[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid has a molecular weight of 395.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid is sourced from PubChem (CID 123138368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).