1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione

C27H36N2O2 — CID 159984300

IUPAC1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione
SMILESO=C1Cc2ccccc2N(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)C1=O
InChIInChI=1S/C27H36N2O2/c30-26-15-20-8-3-4-11-25(20)29(27(26)31)24-16-21-9-5-10-22(17-24)28(21)23-13-18-6-1-2-7-19(12-18)14-23/h3-4,8,11,18-19,21-24H,1-2,5-7,9-10,12-17H2/t18-,19+,21-,22+,23?,24?
InChIKeyBFXIAMQLIIHHAG-YACTVDJISA-N
MW420.60 g/mol
LogP4.89
Rot. Bonds2

About 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione

1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione (PubChem CID 159984300) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione.

Molecular Properties

Compound Name1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione
PubChem CID159984300
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione
SMILESO=C1Cc2ccccc2N(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)C1=O
InChIInChI=1S/C27H36N2O2/c30-26-15-20-8-3-4-11-25(20)29(27(26)31)24-16-21-9-5-10-22(17-24)28(21)23-13-18-6-1-2-7-19(12-18)14-23/h3-4,8,11,18-19,21-24H,1-2,5-7,9-10,12-17H2/t18-,19+,21-,22+,23?,24?
InChIKeyBFXIAMQLIIHHAG-YACTVDJISA-N
XLogP4.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione?
The IUPAC name of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione (CID 159984300) is 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione.
What is the SMILES notation for 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione?
The canonical SMILES for 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione is O=C1Cc2ccccc2N(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)C1=O.
What is the InChIKey of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione?
The InChIKey is BFXIAMQLIIHHAG-YACTVDJISA-N. The full InChI is InChI=1S/C27H36N2O2/c30-26-15-20-8-3-4-11-25(20)29(27(26)31)24-16-21-9-5-10-22(17-24)28(21)23-13-18-6-1-2-7-19(12-18)14-23/h3-4,8,11,18-19,21-24H,1-2,5-7,9-10,12-17H2/t18-,19+,21-,22+,23?,24?.
What are the key properties of 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione?
1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione has a molecular weight of 420.60 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4H-quinoline-2,3-dione is sourced from PubChem (CID 159984300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).