tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate

C25H37NO4 — CID 139252605

IUPACtert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESC[C@@H]1CC[C@@H]2C(=O)C[C@H]([C@H]3C=CC(=O)[C@H]4CCCC[C@H]34)C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO4/c1-15-9-10-20-21(26(15)24(29)30-25(2,3)4)13-16(14-23(20)28)17-11-12-22(27)19-8-6-5-7-18(17)19/h11-12,15-21H,5-10,13-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+/m1/s1
InChIKeyVTLIOFSLCNELKY-MZNAPKCPSA-N
MW415.57 g/mol
LogP4.93
Rot. Bonds1

About tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate

tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 139252605) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
PubChem CID139252605
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Nametert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESC[C@@H]1CC[C@@H]2C(=O)C[C@H]([C@H]3C=CC(=O)[C@H]4CCCC[C@H]34)C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO4/c1-15-9-10-20-21(26(15)24(29)30-25(2,3)4)13-16(14-23(20)28)17-11-12-22(27)19-8-6-5-7-18(17)19/h11-12,15-21H,5-10,13-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+/m1/s1
InChIKeyVTLIOFSLCNELKY-MZNAPKCPSA-N
XLogP4.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl (1S,2S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
CID 134943520
tert-butyl (1S,2S,3S,8R,11R,12S,13R,16S,18R)-12-hydroxy-16-methyl-9-oxo-17-azapentacyclo[10.7.1.02,11.03,8.013,18]icosane-17-carboxylate
CID 46938876
tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
CID 104892476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,4aR,8R,8aR)-8-[(1R,4aR,8aR)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-1-carboxylate
CID 134834960
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 102244937
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
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tert-butyl 3-methyl-6-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate (CID 139252605) is tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate is C[C@@H]1CC[C@@H]2C(=O)C[C@H]([C@H]3C=CC(=O)[C@H]4CCCC[C@H]34)C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is VTLIOFSLCNELKY-MZNAPKCPSA-N. The full InChI is InChI=1S/C25H37NO4/c1-15-9-10-20-21(26(15)24(29)30-25(2,3)4)13-16(14-23(20)28)17-11-12-22(27)19-8-6-5-7-18(17)19/h11-12,15-21H,5-10,13-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+/m1/s1.
What are the key properties of tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate?
tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4aS,7R,8aS)-7-[(1S,4aS,8aR)-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methyl-5-oxo-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 139252605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).