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

C27H37N3O3 — CID 59451005

IUPACethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22?
InChIKeySUDSJJFWBIZDNK-CBQGHPETSA-N
MW451.61 g/mol
LogP5.24
Rot. Bonds4

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

ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 59451005) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID59451005
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nameethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22?
InChIKeySUDSJJFWBIZDNK-CBQGHPETSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Sunobinop
CID 155801560
4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 46178991
4-[(1R,5S)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 46179067
4-[(1R,5S)-8-cyclododecyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 46179068
4-[(1R,5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 58358695
4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 58358709
4-[(1R,5S)-9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 58358735
4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 58358756
4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 59450902
ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450914
4-[(1S,5R)-9-cyclooctyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 59450954
ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 59451005) is ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is SUDSJJFWBIZDNK-CBQGHPETSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22?.
What are the key properties of ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 5.24, 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-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 59451005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).