tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H34N2O3 — CID 144702086

IUPACtert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@H]1[C@H](C)Cc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(C)=O
InChIInChI=1S/C24H34N2O3/c1-7-21-16(2)14-20-15-19(8-9-22(20)26(21)17(3)27)18-10-12-25(13-11-18)23(28)29-24(4,5)6/h8-10,15-16,21H,7,11-14H2,1-6H3/t16-,21+/m1/s1
InChIKeyKLRYMCYSEWYFJN-IERDGZPVSA-N
MW398.55 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 144702086) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID144702086
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nametert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC[C@H]1[C@H](C)Cc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(C)=O
InChIInChI=1S/C24H34N2O3/c1-7-21-16(2)14-20-15-19(8-9-22(20)26(21)17(3)27)18-10-12-25(13-11-18)23(28)29-24(4,5)6/h8-10,15-16,21H,7,11-14H2,1-6H3/t16-,21+/m1/s1
InChIKeyKLRYMCYSEWYFJN-IERDGZPVSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-[4-methyl-3-(2-methylbutyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144701462
N-[4-[(2R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]formamide
CID 166139248
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-[4-amino-3-[ethyl(oxido)amino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163916622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 144702086) is tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC[C@H]1[C@H](C)Cc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)ccc2N1C(C)=O.
What is the InChIKey of tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KLRYMCYSEWYFJN-IERDGZPVSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-7-21-16(2)14-20-15-19(8-9-22(20)26(21)17(3)27)18-10-12-25(13-11-18)23(28)29-24(4,5)6/h8-10,15-16,21H,7,11-14H2,1-6H3/t16-,21+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 144702086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).