ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate

C30H41N3O3 — CID 90264723

IUPACethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C30H41N3O3/c1-2-36-29(34)19-27-30(35)33(28-13-6-5-12-26(28)31-27)25-17-22-10-7-11-23(18-25)32(22)24-15-20-8-3-4-9-21(14-20)16-24/h5-6,12-13,20-25H,2-4,7-11,14-19H2,1H3/t20?,21?,22-,23+,24?,25?
InChIKeyWAVCSUPVKBZNTC-PPGPOVBGSA-N
MW491.68 g/mol
LogP5.42
Rot. Bonds5

About ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate

ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate (PubChem CID 90264723) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
PubChem CID90264723
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Nameethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
SMILESCCOC(=O)Cc1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C30H41N3O3/c1-2-36-29(34)19-27-30(35)33(28-13-6-5-12-26(28)31-27)25-17-22-10-7-11-23(18-25)32(22)24-15-20-8-3-4-9-21(14-20)16-24/h5-6,12-13,20-25H,2-4,7-11,14-19H2,1H3/t20?,21?,22-,23+,24?,25?
InChIKeyWAVCSUPVKBZNTC-PPGPOVBGSA-N
XLogP5.42
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264732
ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate
CID 118329621
methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 140646019
ethyl 4-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 123931286
ethyl 4-(2-amino-2-oxoethoxy)imino-4-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoate
CID 123194430
ethyl 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 123711252
ethyl 4-[4-[(5R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoate
CID 90255238
ethyl 4-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 118329537
ethyl 4-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 90255440
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
CID 126704612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate (CID 90264723) is ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate is CCOC(=O)Cc1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.
What is the InChIKey of ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?
The InChIKey is WAVCSUPVKBZNTC-PPGPOVBGSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-2-36-29(34)19-27-30(35)33(28-13-6-5-12-26(28)31-27)25-17-22-10-7-11-23(18-25)32(22)24-15-20-8-3-4-9-21(14-20)16-24/h5-6,12-13,20-25H,2-4,7-11,14-19H2,1H3/t20?,21?,22-,23+,24?,25?.
What are the key properties of ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate?
ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate has a molecular weight of 491.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate is sourced from PubChem (CID 90264723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).