N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide

C17H20N4O2 — CID 123999228

IUPACN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
SMILESCCNC(=O)Nc1cc2cccc(CNC(=O)C3CC3)c2cn1
InChIInChI=1S/C17H20N4O2/c1-2-18-17(23)21-15-8-12-4-3-5-13(14(12)10-19-15)9-20-16(22)11-6-7-11/h3-5,8,10-11H,2,6-7,9H2,1H3,(H,20,22)(H2,18,19,21,23)
InChIKeyVLBGTGSKJBEIHC-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.40
Rot. Bonds5

About N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide (PubChem CID 123999228) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
PubChem CID123999228
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
SMILESCCNC(=O)Nc1cc2cccc(CNC(=O)C3CC3)c2cn1
InChIInChI=1S/C17H20N4O2/c1-2-18-17(23)21-15-8-12-4-3-5-13(14(12)10-19-15)9-20-16(22)11-6-7-11/h3-5,8,10-11H,2,6-7,9H2,1H3,(H,20,22)(H2,18,19,21,23)
InChIKeyVLBGTGSKJBEIHC-UHFFFAOYSA-N
XLogP2.40
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
CID 123220049
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]cyclopropanecarboxamide?
The IUPAC name of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide (CID 123999228) is N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide is CCNC(=O)Nc1cc2cccc(CNC(=O)C3CC3)c2cn1.
What is the InChIKey of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
The InChIKey is VLBGTGSKJBEIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-18-17(23)21-15-8-12-4-3-5-13(14(12)10-19-15)9-20-16(22)11-6-7-11/h3-5,8,10-11H,2,6-7,9H2,1H3,(H,20,22)(H2,18,19,21,23).
What are the key properties of N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide?
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.40, 5 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]cyclopropanecarboxamide is sourced from PubChem (CID 123999228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).