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

C28H39N5O3 — CID 129081311

IUPACtert-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
SMILESCC(=O)N1c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2C(Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H39N5O3/c1-17-15-30-25(16-29-17)31-26-18(2)19(3)33(20(4)34)24-9-8-22(14-23(24)26)21-10-12-32(13-11-21)27(35)36-28(5,6)7/h8-9,14-16,18-19,21,26H,10-13H2,1-7H3,(H,30,31)/t18-,19-,26?/m0/s1
InChIKeyVMFRUYOZQNUBTE-OCOBAGFRSA-N
MW493.65 g/mol
LogP5.44
Rot. Bonds3

About 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

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 (PubChem CID 129081311) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129081311
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Nametert-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
SMILESCC(=O)N1c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2C(Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C28H39N5O3/c1-17-15-30-25(16-29-17)31-26-18(2)19(3)33(20(4)34)24-9-8-22(14-23(24)26)21-10-12-32(13-11-21)27(35)36-28(5,6)7/h8-9,14-16,18-19,21,26H,10-13H2,1-7H3,(H,30,31)/t18-,19-,26?/m0/s1
InChIKeyVMFRUYOZQNUBTE-OCOBAGFRSA-N
XLogP5.44
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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,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)-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-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199756
tert-butyl (4S)-4-[(2S)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]azepane-1-carboxylate
CID 163744329
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123625375
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
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-[2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperazin-1-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701654
tert-butyl 4-[[6-[[(2R,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 90428667
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 118674131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2C(Nc2cnc(C)cn2)[C@@H](C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is VMFRUYOZQNUBTE-OCOBAGFRSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-17-15-30-25(16-29-17)31-26-18(2)19(3)33(20(4)34)24-9-8-22(14-23(24)26)21-10-12-32(13-11-21)27(35)36-28(5,6)7/h8-9,14-16,18-19,21,26H,10-13H2,1-7H3,(H,30,31)/t18-,19-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.65 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129081311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).