ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate

C32H45N3O4 — CID 123542648

IUPACethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCCC2)c1=O
InChIInChI=1S/C32H45N3O4/c1-2-39-30(37)20-19-29(36)31-32(38)35(28-18-11-10-17-27(28)33-31)26-21-24-15-12-16-25(22-26)34(24)23-13-8-6-4-3-5-7-9-14-23/h10-11,17-18,23-26H,2-9,12-16,19-22H2,1H3
InChIKeyISTIHFVLYKXMHG-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.37
Rot. Bonds7

About ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate

ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate (PubChem CID 123542648) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
PubChem CID123542648
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Nameethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCCC2)c1=O
InChIInChI=1S/C32H45N3O4/c1-2-39-30(37)20-19-29(36)31-32(38)35(28-18-11-10-17-27(28)33-31)26-21-24-15-12-16-25(22-26)34(24)23-13-8-6-4-3-5-7-9-14-23/h10-11,17-18,23-26H,2-9,12-16,19-22H2,1H3
InChIKeyISTIHFVLYKXMHG-UHFFFAOYSA-N
XLogP6.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate (CID 123542648) is ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCCC2)c1=O.
What is the InChIKey of ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
The InChIKey is ISTIHFVLYKXMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-2-39-30(37)20-19-29(36)31-32(38)35(28-18-11-10-17-27(28)33-31)26-21-24-15-12-16-25(22-26)34(24)23-13-8-6-4-3-5-7-9-14-23/h10-11,17-18,23-26H,2-9,12-16,19-22H2,1H3.
What are the key properties of ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate has a molecular weight of 535.73 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 123542648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).