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

C25H35N3O3 — CID 59451209

IUPACethyl 4-[(1R,5S)-9-(4-methylpentan-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)CC(C)C)c1=O
InChIInChI=1S/C25H35N3O3/c1-5-31-25(30)23-24(29)28(22-12-7-6-11-21(22)26-23)20-14-18-9-8-10-19(15-20)27(18)17(4)13-16(2)3/h6-7,11-12,16-20H,5,8-10,13-15H2,1-4H3/t17?,18-,19+,20?
InChIKeyBKCGHJRJWFIQGY-REPIYIIUSA-N
MW425.57 g/mol
LogP4.57
Rot. Bonds6

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

ethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 59451209) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID59451209
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 4-[(1R,5S)-9-(4-methylpentan-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)CC(C)C)c1=O
InChIInChI=1S/C25H35N3O3/c1-5-31-25(30)23-24(29)28(22-12-7-6-11-21(22)26-23)20-14-18-9-8-10-19(15-20)27(18)17(4)13-16(2)3/h6-7,11-12,16-20H,5,8-10,13-15H2,1-4H3/t17?,18-,19+,20?
InChIKeyBKCGHJRJWFIQGY-REPIYIIUSA-N
XLogP4.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1R,5S)-9-(4-methylpentan-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-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 59451209) is ethyl 4-[(1R,5S)-9-(4-methylpentan-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-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-9-(4-methylpentan-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)CC(C)C)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is BKCGHJRJWFIQGY-REPIYIIUSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-31-25(30)23-24(29)28(22-12-7-6-11-21(22)26-23)20-14-18-9-8-10-19(15-20)27(18)17(4)13-16(2)3/h6-7,11-12,16-20H,5,8-10,13-15H2,1-4H3/t17?,18-,19+,20?.
What are the key properties of ethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-9-(4-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.57, 6 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-methylpentan-2-yl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 59451209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).