(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

C18H25Cl2N5O — CID 120939752

IUPAC(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCN1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H23N5O.2ClH/c1-21-7-8-23(17-6-4-3-5-16(17)21)18(24)15-11-19-10-14(15)13-9-20-22(2)12-13;;/h3-6,9,12,14-15,19H,7-8,10-11H2,1-2H3;2*1H/t14-,15+;;/m1../s1
InChIKeyWJRYESPLTWORRZ-AMTWEWDESA-N
MW398.34 g/mol
LogP2.05
Rot. Bonds2

About (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride

(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (PubChem CID 120939752) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
PubChem CID120939752
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
SMILESCN1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H23N5O.2ClH/c1-21-7-8-23(17-6-4-3-5-16(17)21)18(24)15-11-19-10-14(15)13-9-20-22(2)12-13;;/h3-6,9,12,14-15,19H,7-8,10-11H2,1-2H3;2*1H/t14-,15+;;/m1../s1
InChIKeyWJRYESPLTWORRZ-AMTWEWDESA-N
XLogP2.05
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
(6-chloro-2,3-dihydroindol-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120929229
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
(2-methyl-3-phenylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120935558
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927542
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The IUPAC name of (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride (CID 120939752) is (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The canonical SMILES for (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is CN1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c2ccccc21.Cl.Cl.
What is the InChIKey of (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
The InChIKey is WJRYESPLTWORRZ-AMTWEWDESA-N. The full InChI is InChI=1S/C18H23N5O.2ClH/c1-21-7-8-23(17-6-4-3-5-16(17)21)18(24)15-11-19-10-14(15)13-9-20-22(2)12-13;;/h3-6,9,12,14-15,19H,7-8,10-11H2,1-2H3;2*1H/t14-,15+;;/m1../s1.
What are the key properties of (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride?
(4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride has a molecular weight of 398.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3-dihydroquinoxalin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).