[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate

C24H25N7O3 — CID 123425870

IUPAC[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(COC(=O)NCc3nccn3C)c2cn1
InChIInChI=1S/C24H25N7O3/c1-3-26-23(32)30-21-12-19-18(16-6-8-25-9-7-16)5-4-17(20(19)13-28-21)15-34-24(33)29-14-22-27-10-11-31(22)2/h4-13H,3,14-15H2,1-2H3,(H,29,33)(H2,26,28,30,32)
InChIKeyJEZIYWWKMNALSS-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.60
Rot. Bonds7

About [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate

[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate (PubChem CID 123425870) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
PubChem CID123425870
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(COC(=O)NCc3nccn3C)c2cn1
InChIInChI=1S/C24H25N7O3/c1-3-26-23(32)30-21-12-19-18(16-6-8-25-9-7-16)5-4-17(20(19)13-28-21)15-34-24(33)29-14-22-27-10-11-31(22)2/h4-13H,3,14-15H2,1-2H3,(H,29,33)(H2,26,28,30,32)
InChIKeyJEZIYWWKMNALSS-UHFFFAOYSA-N
XLogP3.60
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate with MolForge

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Related Compounds

N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]-2-(1H-imidazol-5-yl)acetamide
CID 66576652
[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-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
pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
CID 66576184
1-(2,4-difluoro-6-phenylphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 71863034
1-[3-(1-hydroxyethyl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295753
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
1-(4-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 110446812
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151

Frequently Asked Questions

What is the IUPAC name of [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate?
The IUPAC name of [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate (CID 123425870) is [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate?
The canonical SMILES for [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate is CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(COC(=O)NCc3nccn3C)c2cn1.
What is the InChIKey of [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate?
The InChIKey is JEZIYWWKMNALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-3-26-23(32)30-21-12-19-18(16-6-8-25-9-7-16)5-4-17(20(19)13-28-21)15-34-24(33)29-14-22-27-10-11-31(22)2/h4-13H,3,14-15H2,1-2H3,(H,29,33)(H2,26,28,30,32).
What are the key properties of [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate?
[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate has a molecular weight of 459.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 123425870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).