tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate

C29H40N4O3 — CID 163601887

IUPACtert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C29H40N4O3/c1-19-20(2)33(21(3)34)26-13-12-24(18-25(26)27(19)30-22-10-8-7-9-11-22)32-16-14-23(15-17-32)31-28(35)36-29(4,5)6/h7-13,18-20,23,27,30H,14-17H2,1-6H3,(H,31,35)/t19?,20-,27+/m0/s1
InChIKeyGYJAPDIFWMKKQF-GWFQSRPTSA-N
MW492.66 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate (PubChem CID 163601887) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
PubChem CID163601887
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Nametert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C29H40N4O3/c1-19-20(2)33(21(3)34)26-13-12-24(18-25(26)27(19)30-22-10-8-7-9-11-22)32-16-14-23(15-17-32)31-28(35)36-29(4,5)6/h7-13,18-20,23,27,30H,14-17H2,1-6H3,(H,31,35)/t19?,20-,27+/m0/s1
InChIKeyGYJAPDIFWMKKQF-GWFQSRPTSA-N
XLogP5.72
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[(2S,3R,4R)-1-acetyl-4-amino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
CID 118673169
1-[(2S,3R,4R)-6-(4-aminopiperidin-1-yl)-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472011
tert-butyl (1R,4R)-5-[(2S,3R,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 118673170
tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 118660380
N-[1-[(2S,3R,4R)-1-acetyl-4-amino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]-4,4-dimethylpentanamide
CID 90434637
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
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
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
tert-butyl (2R)-4-[(2S,3R,4R)-1-acetyl-4-(4-cyanoanilino)-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 90428878
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749
tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
CID 144701819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate (CID 163601887) is tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate is CC(=O)N1c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)C(C)[C@@H]1C.
What is the InChIKey of tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is GYJAPDIFWMKKQF-GWFQSRPTSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-19-20(2)33(21(3)34)26-13-12-24(18-25(26)27(19)30-22-10-8-7-9-11-22)32-16-14-23(15-17-32)31-28(35)36-29(4,5)6/h7-13,18-20,23,27,30H,14-17H2,1-6H3,(H,31,35)/t19?,20-,27+/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S,4R)-1-acetyl-4-anilino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 163601887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).