N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide

C16H16N4O2 — CID 123220049

IUPACN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc2cc(NC(=O)NCC)ncc12
InChIInChI=1S/C16H16N4O2/c1-3-15(21)19-9-12-7-5-6-11-8-14(18-10-13(11)12)20-16(22)17-4-2/h1,5-8,10H,4,9H2,2H3,(H,19,21)(H2,17,18,20,22)
InChIKeyDCDJBDQMLFUTEE-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.63
Rot. Bonds4

About N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide (PubChem CID 123220049) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
PubChem CID123220049
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1cccc2cc(NC(=O)NCC)ncc12
InChIInChI=1S/C16H16N4O2/c1-3-15(21)19-9-12-7-5-6-11-8-14(18-10-13(11)12)20-16(22)17-4-2/h1,5-8,10H,4,9H2,2H3,(H,19,21)(H2,17,18,20,22)
InChIKeyDCDJBDQMLFUTEE-UHFFFAOYSA-N
XLogP1.63
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 123999228
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
CID 66576184
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
CID 67450978
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661

Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide?
The IUPAC name of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide (CID 123220049) is N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide is C#CC(=O)NCc1cccc2cc(NC(=O)NCC)ncc12.
What is the InChIKey of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide?
The InChIKey is DCDJBDQMLFUTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-15(21)19-9-12-7-5-6-11-8-14(18-10-13(11)12)20-16(22)17-4-2/h1,5-8,10H,4,9H2,2H3,(H,19,21)(H2,17,18,20,22).
What are the key properties of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide?
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide has a molecular weight of 296.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide is sourced from PubChem (CID 123220049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).