ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate

C29H39N3O3 — CID 134250839

IUPACethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3[C@H]2C[C@@H]3CC[C@@H](C)[C@@H](C3)C2)c1=O
InChIInChI=1S/C29H39N3O3/c1-3-35-29(34)27-28(33)32(26-10-5-4-9-25(26)30-27)24-16-21-7-6-8-22(17-24)31(21)23-14-19-12-11-18(2)20(13-19)15-23/h4-5,9-10,18-24H,3,6-8,11-17H2,1-2H3/t18-,19-,20+,21-,22+,23+,24?/m1/s1
InChIKeyJEGDKRWDSYKXMC-WRSZECFESA-N
MW477.65 g/mol
LogP5.35
Rot. Bonds4

About ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate

ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 134250839) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID134250839
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Nameethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3[C@H]2C[C@@H]3CC[C@@H](C)[C@@H](C3)C2)c1=O
InChIInChI=1S/C29H39N3O3/c1-3-35-29(34)27-28(33)32(26-10-5-4-9-25(26)30-27)24-16-21-7-6-8-22(17-24)31(21)23-14-19-12-11-18(2)20(13-19)15-23/h4-5,9-10,18-24H,3,6-8,11-17H2,1-2H3/t18-,19-,20+,21-,22+,23+,24?/m1/s1
InChIKeyJEGDKRWDSYKXMC-WRSZECFESA-N
XLogP5.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 134250839) is ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3[C@H]2C[C@@H]3CC[C@@H](C)[C@@H](C3)C2)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is JEGDKRWDSYKXMC-WRSZECFESA-N. The full InChI is InChI=1S/C29H39N3O3/c1-3-35-29(34)27-28(33)32(26-10-5-4-9-25(26)30-27)24-16-21-7-6-8-22(17-24)31(21)23-14-19-12-11-18(2)20(13-19)15-23/h4-5,9-10,18-24H,3,6-8,11-17H2,1-2H3/t18-,19-,20+,21-,22+,23+,24?/m1/s1.
What are the key properties of ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 134250839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).