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

C27H37N3O3 — CID 59450989

IUPACethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCC(C)(C)CC2)c1=O
InChIInChI=1S/C27H37N3O3/c1-4-33-26(32)24-25(31)30(23-11-6-5-10-22(23)28-24)21-16-19-8-7-9-20(17-21)29(19)18-12-14-27(2,3)15-13-18/h5-6,10-11,18-21H,4,7-9,12-17H2,1-3H3/t19-,20+,21?
InChIKeyQXDBMXZCFGSMQZ-WCRBZPEASA-N
MW451.61 g/mol
LogP5.10
Rot. Bonds4

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

ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 59450989) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID59450989
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nameethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCC(C)(C)CC2)c1=O
InChIInChI=1S/C27H37N3O3/c1-4-33-26(32)24-25(31)30(23-11-6-5-10-22(23)28-24)21-16-19-8-7-9-20(17-21)29(19)18-12-14-27(2,3)15-13-18/h5-6,10-11,18-21H,4,7-9,12-17H2,1-3H3/t19-,20+,21?
InChIKeyQXDBMXZCFGSMQZ-WCRBZPEASA-N
XLogP5.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-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-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 59450989) is ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCC(C)(C)CC2)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is QXDBMXZCFGSMQZ-WCRBZPEASA-N. The full InChI is InChI=1S/C27H37N3O3/c1-4-33-26(32)24-25(31)30(23-11-6-5-10-22(23)28-24)21-16-19-8-7-9-20(17-21)29(19)18-12-14-27(2,3)15-13-18/h5-6,10-11,18-21H,4,7-9,12-17H2,1-3H3/t19-,20+,21?.
What are the key properties of ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 5.10, 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-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 59450989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).