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

C21H23N5O4 — CID 66576146

IUPAC2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1
InChIInChI=1S/C21H23N5O4/c1-2-23-20(28)26-19-11-17-16(14-5-7-22-8-6-14)4-3-15(18(17)13-24-19)12-25-21(29)30-10-9-27/h3-8,11,13,27H,2,9-10,12H2,1H3,(H,25,29)(H2,23,24,26,28)
InChIKeyDZBOCRPNRAJTAP-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.66
Rot. Bonds7

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

2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate (PubChem CID 66576146) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
PubChem CID66576146
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1
InChIInChI=1S/C21H23N5O4/c1-2-23-20(28)26-19-11-17-16(14-5-7-22-8-6-14)4-3-15(18(17)13-24-19)12-25-21(29)30-10-9-27/h3-8,11,13,27H,2,9-10,12H2,1H3,(H,25,29)(H2,23,24,26,28)
InChIKeyDZBOCRPNRAJTAP-UHFFFAOYSA-N
XLogP2.66
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate (CID 66576146) is 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate is CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1.
What is the InChIKey of 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The InChIKey is DZBOCRPNRAJTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-2-23-20(28)26-19-11-17-16(14-5-7-22-8-6-14)4-3-15(18(17)13-24-19)12-25-21(29)30-10-9-27/h3-8,11,13,27H,2,9-10,12H2,1H3,(H,25,29)(H2,23,24,26,28).
What are the key properties of 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate has a molecular weight of 409.45 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 66576146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).