propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H31N5O3 — CID 118079760

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(C)C)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H31N5O3/c1-15(2)30-22(29)26-13-16(3)27(17(4)28)20-8-7-18(11-21(20)26)19-12-23-25(14-19)10-9-24(5)6/h7-8,11-12,14-16H,9-10,13H2,1-6H3/t16-/m0/s1
InChIKeyRMJBIXQHKPQTQU-INIZCTEOSA-N
MW413.52 g/mol
LogP3.22
Rot. Bonds5

About propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079760) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079760
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CCN(C)C)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H31N5O3/c1-15(2)30-22(29)26-13-16(3)27(17(4)28)20-8-7-18(11-21(20)26)19-12-23-25(14-19)10-9-24(5)6/h7-8,11-12,14-16H,9-10,13H2,1-6H3/t16-/m0/s1
InChIKeyRMJBIXQHKPQTQU-INIZCTEOSA-N
XLogP3.22
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682719
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078883
1-[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
1-[4-benzyl-2-ethyl-6-(1H-pyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 145967422
6-methyl-1-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}-1,2,3,4-tetrahydroquinoline
CID 50949802
Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656214
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682721
Benzothiazepine analog 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118079760) is propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CCN(C)C)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is RMJBIXQHKPQTQU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)30-22(29)26-13-16(3)27(17(4)28)20-8-7-18(11-21(20)26)19-12-23-25(14-19)10-9-24(5)6/h7-8,11-12,14-16H,9-10,13H2,1-6H3/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).