3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide

C21H23N5O2 — CID 140659763

IUPAC3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(CCC(=O)NC)c3)cccc2cn1
InChIInChI=1S/C21H23N5O2/c1-3-23-21(28)26-19-12-18-15(13-25-19)5-4-6-17(18)14-9-10-24-16(11-14)7-8-20(27)22-2/h4-6,9-13H,3,7-8H2,1-2H3,(H,22,27)(H2,23,25,26,28)
InChIKeyTTYBRGILYZDHGG-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide

3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide (PubChem CID 140659763) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide
PubChem CID140659763
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(CCC(=O)NC)c3)cccc2cn1
InChIInChI=1S/C21H23N5O2/c1-3-23-21(28)26-19-12-18-15(13-25-19)5-4-6-17(18)14-9-10-24-16(11-14)7-8-20(27)22-2/h4-6,9-13H,3,7-8H2,1-2H3,(H,22,27)(H2,23,25,26,28)
InChIKeyTTYBRGILYZDHGG-UHFFFAOYSA-N
XLogP3.12
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
CID 123138368
1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
CID 67450257
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
CID 66576334
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
CID 123246444
1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
CID 67450978
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide?
The IUPAC name of 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide (CID 140659763) is 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide is CCNC(=O)Nc1cc2c(-c3ccnc(CCC(=O)NC)c3)cccc2cn1.
What is the InChIKey of 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide?
The InChIKey is TTYBRGILYZDHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-23-21(28)26-19-12-18-15(13-25-19)5-4-6-17(18)14-9-10-24-16(11-14)7-8-20(27)22-2/h4-6,9-13H,3,7-8H2,1-2H3,(H,22,27)(H2,23,25,26,28).
What are the key properties of 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide?
3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide has a molecular weight of 377.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide is sourced from PubChem (CID 140659763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).