[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate

C27H27NO5 — CID 98183493

IUPAC[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C27H27NO5/c1-26(2)11-16-12-27(3,14-26)15-28(16)21(29)13-33-25(32)20-10-6-9-19-22(20)24(31)18-8-5-4-7-17(18)23(19)30/h4-10,16H,11-15H2,1-3H3/t16-,27+/m0/s1
InChIKeyVWAWTUKVRVMZBS-RKOGDMNLSA-N
MW445.52 g/mol
LogP4.05
Rot. Bonds3

About [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate

[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 98183493) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID98183493
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C27H27NO5/c1-26(2)11-16-12-27(3,14-26)15-28(16)21(29)13-33-25(32)20-10-6-9-19-22(20)24(31)18-8-5-4-7-17(18)23(19)30/h4-10,16H,11-15H2,1-3H3/t16-,27+/m0/s1
InChIKeyVWAWTUKVRVMZBS-RKOGDMNLSA-N
XLogP4.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-phenylbenzoate
CID 50937544
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-fluorobenzoate
CID 7873271
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate
CID 23794454
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2351187
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364049
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate
CID 98285168
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761904
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
CID 23965203
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 4308523
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412519

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate (CID 98183493) is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is VWAWTUKVRVMZBS-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H27NO5/c1-26(2)11-16-12-27(3,14-26)15-28(16)21(29)13-33-25(32)20-10-6-9-19-22(20)24(31)18-8-5-4-7-17(18)23(19)30/h4-10,16H,11-15H2,1-3H3/t16-,27+/m0/s1.
What are the key properties of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 98183493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).