1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C18H22N4O — CID 130199756

IUPAC1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H22N4O/c1-11-9-20-17(10-19-11)21-18-12(2)13(3)22(14(4)23)16-8-6-5-7-15(16)18/h5-10,12-13,18H,1-4H3,(H,20,21)/t12-,13-,18?/m0/s1
InChIKeyZDLGZTMGIPPAKG-TVJRNMROSA-N
MW310.40 g/mol
LogP3.33
Rot. Bonds2

About 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 130199756) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID130199756
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H22N4O/c1-11-9-20-17(10-19-11)21-18-12(2)13(3)22(14(4)23)16-8-6-5-7-15(16)18/h5-10,12-13,18H,1-4H3,(H,20,21)/t12-,13-,18?/m0/s1
InChIKeyZDLGZTMGIPPAKG-TVJRNMROSA-N
XLogP3.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3R,4R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperidin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone;hydrochloride
CID 131745659
1-[(2S,3R,4R)-2,3-dimethyl-4-(3-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660542
tert-butyl 4-[(2S,3R)-1-acetyl-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]piperidine-1-carboxylate
CID 129081311
tert-butyl 4-[(2S)-1-acetyl-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-6-yl]piperidine-1-carboxylate
CID 139326135
1-[(2S,3R)-2-cyclopropyl-4-[(5-iodo-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701986
1-[(2S,3R,4R)-2-cyclopropyl-4-[(5-ethenyl-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 90434772
1-acetyl-4-[(5-cyanopyrazin-2-yl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 118948296
1-[(2S,3R)-2-cyclopropyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 129081586
1-[2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperazin-1-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701654
1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472797
(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434845
1-[2,3-dimethyl-4-[[4-(3-methylbutan-2-ylidene)cyclohexyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 159146282

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 130199756) is 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2C(Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is ZDLGZTMGIPPAKG-TVJRNMROSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11-9-20-17(10-19-11)21-18-12(2)13(3)22(14(4)23)16-8-6-5-7-15(16)18/h5-10,12-13,18H,1-4H3,(H,20,21)/t12-,13-,18?/m0/s1.
What are the key properties of 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 310.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 130199756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).