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

C23H32ClN5O — CID 131745659

IUPAC1-[(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
SMILESCC(=O)N1c2ccc(C3CCNCC3)cc2[C@H](Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C.Cl
InChIInChI=1S/C23H31N5O.ClH/c1-14-12-26-22(13-25-14)27-23-15(2)16(3)28(17(4)29)21-6-5-19(11-20(21)23)18-7-9-24-10-8-18;/h5-6,11-13,15-16,18,23-24H,7-10H2,1-4H3,(H,26,27);1H/t15-,16-,23+;/m0./s1
InChIKeyCLABMESSIRWGAG-HZRWTSPPSA-N
MW430.00 g/mol
LogP4.22
Rot. Bonds3

About 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

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 (PubChem CID 131745659) has the molecular formula C23H32ClN5O and a molecular weight of 430.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID131745659
Molecular FormulaC23H32ClN5O
Molecular Weight430.00 g/mol
Exact Mass429.23
IUPAC Name1-[(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
SMILESCC(=O)N1c2ccc(C3CCNCC3)cc2[C@H](Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C.Cl
InChIInChI=1S/C23H31N5O.ClH/c1-14-12-26-22(13-25-14)27-23-15(2)16(3)28(17(4)29)21-6-5-19(11-20(21)23)18-7-9-24-10-8-18;/h5-6,11-13,15-16,18,23-24H,7-10H2,1-4H3,(H,26,27);1H/t15-,16-,23+;/m0./s1
InChIKeyCLABMESSIRWGAG-HZRWTSPPSA-N
XLogP4.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199756
6-[[(2S)-1-acetyl-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 144702048
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123625375
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-acetyl-4-[(5-cyanopyrazin-2-yl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 118948296
1-[(2S,3R,4R)-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472286
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
1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701628
(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131745662
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(C3CCNCC3)cc2[C@H](Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C.Cl.
What is the InChIKey of 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?
The InChIKey is CLABMESSIRWGAG-HZRWTSPPSA-N. The full InChI is InChI=1S/C23H31N5O.ClH/c1-14-12-26-22(13-25-14)27-23-15(2)16(3)28(17(4)29)21-6-5-19(11-20(21)23)18-7-9-24-10-8-18;/h5-6,11-13,15-16,18,23-24H,7-10H2,1-4H3,(H,26,27);1H/t15-,16-,23+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 430.00 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131745659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).