ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate

C27H35N3O3 — CID 146239001

IUPACethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate
SMILESC=C(C)C1CCC(N2[C@@H]3CC[C@H]2CC(n2c(=O)c(C(=O)OCC)nc4ccccc42)C3)CC1
InChIInChI=1S/C27H35N3O3/c1-4-33-27(32)25-26(31)30(24-8-6-5-7-23(24)28-25)22-15-20-13-14-21(16-22)29(20)19-11-9-18(10-12-19)17(2)3/h5-8,18-22H,2,4,9-16H2,1,3H3/t18?,19?,20-,21+,22?
InChIKeyMZZWTHQINSSNOL-QMIIDVESSA-N
MW449.60 g/mol
LogP4.88
Rot. Bonds5

About ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate

ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate (PubChem CID 146239001) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate
PubChem CID146239001
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Nameethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate
SMILESC=C(C)C1CCC(N2[C@@H]3CC[C@H]2CC(n2c(=O)c(C(=O)OCC)nc4ccccc42)C3)CC1
InChIInChI=1S/C27H35N3O3/c1-4-33-27(32)25-26(31)30(24-8-6-5-7-23(24)28-25)22-15-20-13-14-21(16-22)29(20)19-11-9-18(10-12-19)17(2)3/h5-8,18-22H,2,4,9-16H2,1,3H3/t18?,19?,20-,21+,22?
InChIKeyMZZWTHQINSSNOL-QMIIDVESSA-N
XLogP4.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate (CID 146239001) is ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate is C=C(C)C1CCC(N2[C@@H]3CC[C@H]2CC(n2c(=O)c(C(=O)OCC)nc4ccccc42)C3)CC1.
What is the InChIKey of ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate?
The InChIKey is MZZWTHQINSSNOL-QMIIDVESSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-33-27(32)25-26(31)30(24-8-6-5-7-23(24)28-25)22-15-20-13-14-21(16-22)29(20)19-11-9-18(10-12-19)17(2)3/h5-8,18-22H,2,4,9-16H2,1,3H3/t18?,19?,20-,21+,22?.
What are the key properties of ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate?
ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 146239001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).