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

C22H25N5O3 — CID 126842979

IUPACpropyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
SMILESCCCOC(=O)NCc1ccc(-c2ccncc2)c2cc(NC(=O)NCC)ncc12
InChIInChI=1S/C22H25N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,26,29)(H2,24,25,27,28)
InChIKeyCYQMIIIKZAFSHW-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.07
Rot. Bonds7

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

propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate (PubChem CID 126842979) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Namepropyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
PubChem CID126842979
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namepropyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
SMILESCCCOC(=O)NCc1ccc(-c2ccncc2)c2cc(NC(=O)NCC)ncc12
InChIInChI=1S/C22H25N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,26,29)(H2,24,25,27,28)
InChIKeyCYQMIIIKZAFSHW-UHFFFAOYSA-N
XLogP4.07
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The IUPAC name of propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate (CID 126842979) is propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate is CCCOC(=O)NCc1ccc(-c2ccncc2)c2cc(NC(=O)NCC)ncc12.
What is the InChIKey of propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The InChIKey is CYQMIIIKZAFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 126842979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).