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

C30H40N4O3 — CID 118673170

IUPACtert-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
SMILESCC(=O)N1c2ccc(N3C[C@H]4CC[C@@H]3CN4C(=O)OC(C)(C)C)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H40N4O3/c1-19-20(2)34(21(3)35)27-15-14-23(16-26(27)28(19)31-22-10-8-7-9-11-22)32-17-25-13-12-24(32)18-33(25)29(36)37-30(4,5)6/h7-11,14-16,19-20,24-25,28,31H,12-13,17-18H2,1-6H3/t19-,20-,24+,25+,28+/m0/s1
InChIKeyUXTWYKJMGOELIU-DMQMKAGNSA-N
MW504.68 g/mol
LogP5.82
Rot. Bonds3

About 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

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 (PubChem CID 118673170) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118673170
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Nametert-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
SMILESCC(=O)N1c2ccc(N3C[C@H]4CC[C@@H]3CN4C(=O)OC(C)(C)C)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C30H40N4O3/c1-19-20(2)34(21(3)35)27-15-14-23(16-26(27)28(19)31-22-10-8-7-9-11-22)32-17-25-13-12-24(32)18-33(25)29(36)37-30(4,5)6/h7-11,14-16,19-20,24-25,28,31H,12-13,17-18H2,1-6H3/t19-,20-,24+,25+,28+/m0/s1
InChIKeyUXTWYKJMGOELIU-DMQMKAGNSA-N
XLogP5.82
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
CID 90434708
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
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 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
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290
(6S)-5-acetyl-8-anilino-6,7-dimethyl-1,6,7,8-tetrahydro-1,5-naphthyridin-2-one
CID 148858495
tert-butyl 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]-2-methylpiperazine-1-carboxylate
CID 129081335
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(N3C[C@H]4CC[C@@H]3CN4C(=O)OC(C)(C)C)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is UXTWYKJMGOELIU-DMQMKAGNSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19-20(2)34(21(3)35)27-15-14-23(16-26(27)28(19)31-22-10-8-7-9-11-22)32-17-25-13-12-24(32)18-33(25)29(36)37-30(4,5)6/h7-11,14-16,19-20,24-25,28,31H,12-13,17-18H2,1-6H3/t19-,20-,24+,25+,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.68 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118673170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).