2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C20H26N4O3 — CID 122174616

IUPAC2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCC1
InChIInChI=1S/C20H26N4O3/c25-18(21-9-5-12-23-10-3-4-11-23)14-22-19(26)15-24-13-8-16-6-1-2-7-17(16)20(24)27/h1-2,6-8,13H,3-5,9-12,14-15H2,(H,21,25)(H,22,26)
InChIKeyMRHIAYLEJZJYPC-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.72
Rot. Bonds8

About 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 122174616) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID122174616
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCC1
InChIInChI=1S/C20H26N4O3/c25-18(21-9-5-12-23-10-3-4-11-23)14-22-19(26)15-24-13-8-16-6-1-2-7-17(16)20(24)27/h1-2,6-8,13H,3-5,9-12,14-15H2,(H,21,25)(H,22,26)
InChIKeyMRHIAYLEJZJYPC-UHFFFAOYSA-N
XLogP0.72
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506302
N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46503338
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
3-indol-1-yl-N-(4-pyrrolidin-1-ylbutyl)propanamide
CID 84556804
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-pyridin-1-ium-2-ylacetamide
CID 4164274
1-(3-indol-1-ylpropyl)-3-(3-piperidin-1-ylpropyl)urea
CID 112806234
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 35410706
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 122174616) is 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCCC1.
What is the InChIKey of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is MRHIAYLEJZJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-18(21-9-5-12-23-10-3-4-11-23)14-22-19(26)15-24-13-8-16-6-1-2-7-17(16)20(24)27/h1-2,6-8,13H,3-5,9-12,14-15H2,(H,21,25)(H,22,26).
What are the key properties of 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 370.45 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 122174616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).