1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride

C17H23ClN4O3 — CID 119633446

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C17H22N4O3.ClH/c18-10-12-4-3-9-20(12)16(23)7-8-17(24)21-11-15(22)19-13-5-1-2-6-14(13)21;/h1-2,5-6,12H,3-4,7-11,18H2,(H,19,22);1H
InChIKeyGLIFWUHTNNEHID-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.12
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 119633446) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID119633446
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C17H22N4O3.ClH/c18-10-12-4-3-9-20(12)16(23)7-8-17(24)21-11-15(22)19-13-5-1-2-6-14(13)21;/h1-2,5-6,12H,3-4,7-11,18H2,(H,19,22);1H
InChIKeyGLIFWUHTNNEHID-UHFFFAOYSA-N
XLogP1.12
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-2-carboxylic acid
CID 119176060
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119519616
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119663727
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948
N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119620738
N-cycloheptyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 35806320
N-[1-(aminomethyl)cyclopentyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119567299
4-[2-[(2R)-2-benzylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 32745687
4-[2-(2-benzylpyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783225

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride (CID 119633446) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride is Cl.NCC1CCCN1C(=O)CCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is GLIFWUHTNNEHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.ClH/c18-10-12-4-3-9-20(12)16(23)7-8-17(24)21-11-15(22)19-13-5-1-2-6-14(13)21;/h1-2,5-6,12H,3-4,7-11,18H2,(H,19,22);1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119633446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).