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

C26H37N3O3 — CID 59450957

IUPACethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C(C)CCC(C)C)c1=O
InChIInChI=1S/C26H37N3O3/c1-5-32-26(31)24-25(30)29(23-12-7-6-11-22(23)27-24)21-15-19-9-8-10-20(16-21)28(19)18(4)14-13-17(2)3/h6-7,11-12,17-21H,5,8-10,13-16H2,1-4H3/t18?,19-,20+,21?
InChIKeyZIHLXTNSZOYRPN-JWEZTNTCSA-N
MW439.60 g/mol
LogP4.96
Rot. Bonds7

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

ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 59450957) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID59450957
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Nameethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C(C)CCC(C)C)c1=O
InChIInChI=1S/C26H37N3O3/c1-5-32-26(31)24-25(30)29(23-12-7-6-11-22(23)27-24)21-15-19-9-8-10-20(16-21)28(19)18(4)14-13-17(2)3/h6-7,11-12,17-21H,5,8-10,13-16H2,1-4H3/t18?,19-,20+,21?
InChIKeyZIHLXTNSZOYRPN-JWEZTNTCSA-N
XLogP4.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-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-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 59450957) is ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C(C)CCC(C)C)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is ZIHLXTNSZOYRPN-JWEZTNTCSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-5-32-26(31)24-25(30)29(23-12-7-6-11-22(23)27-24)21-15-19-9-8-10-20(16-21)28(19)18(4)14-13-17(2)3/h6-7,11-12,17-21H,5,8-10,13-16H2,1-4H3/t18?,19-,20+,21?.
What are the key properties of ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-9-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 4.96, 7 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-(5-methylhexan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 59450957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).