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

C23H23N5O3 — CID 88962303

IUPACprop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
SMILESC#CCOC(=O)NCc1ccc(-c2ccnc(C)c2)c2cc(NC(=O)NCC)ncc12
InChIInChI=1S/C23H23N5O3/c1-4-10-31-23(30)27-13-17-6-7-18(16-8-9-25-15(3)11-16)19-12-21(26-14-20(17)19)28-22(29)24-5-2/h1,6-9,11-12,14H,5,10,13H2,2-3H3,(H,27,30)(H2,24,26,28,29)
InChIKeyXSEHYVUOJSOPPX-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.61
Rot. Bonds6

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

prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate (PubChem CID 88962303) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
PubChem CID88962303
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Nameprop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
SMILESC#CCOC(=O)NCc1ccc(-c2ccnc(C)c2)c2cc(NC(=O)NCC)ncc12
InChIInChI=1S/C23H23N5O3/c1-4-10-31-23(30)27-13-17-6-7-18(16-8-9-25-15(3)11-16)19-12-21(26-14-20(17)19)28-22(29)24-5-2/h1,6-9,11-12,14H,5,10,13H2,2-3H3,(H,27,30)(H2,24,26,28,29)
InChIKeyXSEHYVUOJSOPPX-UHFFFAOYSA-N
XLogP3.61
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The IUPAC name of prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate (CID 88962303) is prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate is C#CCOC(=O)NCc1ccc(-c2ccnc(C)c2)c2cc(NC(=O)NCC)ncc12.
What is the InChIKey of prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
The InChIKey is XSEHYVUOJSOPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-4-10-31-23(30)27-13-17-6-7-18(16-8-9-25-15(3)11-16)19-12-21(26-14-20(17)19)28-22(29)24-5-2/h1,6-9,11-12,14H,5,10,13H2,2-3H3,(H,27,30)(H2,24,26,28,29).
What are the key properties of prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate?
prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate has a molecular weight of 417.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 88962303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).