methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate

C21H23N5O3 — CID 66575905

IUPACmethyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC)c2cn1
InChIInChI=1S/C21H23N5O3/c1-4-22-20(27)26-19-10-17-16(14-7-8-23-13(2)9-14)6-5-15(18(17)12-24-19)11-25-21(28)29-3/h5-10,12H,4,11H2,1-3H3,(H,25,28)(H2,22,24,26,27)
InChIKeyZQYNHBTULYYGMD-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.60
Rot. Bonds5

About methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate

methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate (PubChem CID 66575905) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
PubChem CID66575905
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namemethyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC)c2cn1
InChIInChI=1S/C21H23N5O3/c1-4-22-20(27)26-19-10-17-16(14-7-8-23-13(2)9-14)6-5-15(18(17)12-24-19)11-25-21(28)29-3/h5-10,12H,4,11H2,1-3H3,(H,25,28)(H2,22,24,26,27)
InChIKeyZQYNHBTULYYGMD-UHFFFAOYSA-N
XLogP3.60
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The IUPAC name of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate (CID 66575905) is methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate is CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC)c2cn1.
What is the InChIKey of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The InChIKey is ZQYNHBTULYYGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-4-22-20(27)26-19-10-17-16(14-7-8-23-13(2)9-14)6-5-15(18(17)12-24-19)11-25-21(28)29-3/h5-10,12H,4,11H2,1-3H3,(H,25,28)(H2,22,24,26,27).
What are the key properties of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate has a molecular weight of 393.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 66575905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).