4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid

C28H36N4O3 — CID 118329531

IUPAC4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid
SMILES[H]/N=C(\CCC(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C28H36N4O3/c29-21(11-12-26(33)34)27-28(35)32(23-9-2-1-8-22(23)30-27)25-16-19-7-4-10-24(25)31(19)20-14-17-5-3-6-18(13-17)15-20/h1-2,8-9,17-20,24-25,29H,3-7,10-16H2,(H,33,34)/b29-21+/t17?,18?,19-,20?,24+,25+/m0/s1
InChIKeyGPKBQIUBLYAOOY-MSPRPFGJSA-N
MW476.62 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid

4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid (PubChem CID 118329531) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid.

Molecular Properties

Compound Name4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid
PubChem CID118329531
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid
SMILES[H]/N=C(\CCC(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O
InChIInChI=1S/C28H36N4O3/c29-21(11-12-26(33)34)27-28(35)32(23-9-2-1-8-22(23)30-27)25-16-19-7-4-10-24(25)31(19)20-14-17-5-3-6-18(13-17)15-20/h1-2,8-9,17-20,24-25,29H,3-7,10-16H2,(H,33,34)/b29-21+/t17?,18?,19-,20?,24+,25+/m0/s1
InChIKeyGPKBQIUBLYAOOY-MSPRPFGJSA-N
XLogP4.77
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid with MolForge

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Related Compounds

4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 118329622
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
(4E)-4-[4-[(1R,5S)-9-[(5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 144657707
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid
CID 118329626
(4E)-4-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-methoxyethoxyimino)butanoic acid
CID 118097839
4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 123192399
(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-(2-hydroxyethoxyimino)butanoic acid
CID 76901308
(4E)-4-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-ethoxyiminobutanoic acid
CID 76901684
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
2-[1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 123502877
2-[4-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-hydroxyethoxyimino)acetic acid
CID 123333008
2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(2-methoxyethoxyimino)acetic acid
CID 123690371

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid?
The IUPAC name of 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid (CID 118329531) is 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid.
What is the SMILES notation for 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid?
The canonical SMILES for 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid is [H]/N=C(\CCC(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O.
What is the InChIKey of 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid?
The InChIKey is GPKBQIUBLYAOOY-MSPRPFGJSA-N. The full InChI is InChI=1S/C28H36N4O3/c29-21(11-12-26(33)34)27-28(35)32(23-9-2-1-8-22(23)30-27)25-16-19-7-4-10-24(25)31(19)20-14-17-5-3-6-18(13-17)15-20/h1-2,8-9,17-20,24-25,29H,3-7,10-16H2,(H,33,34)/b29-21+/t17?,18?,19-,20?,24+,25+/m0/s1.
What are the key properties of 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid?
4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid has a molecular weight of 476.62 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]-4-iminobutanoic acid is sourced from PubChem (CID 118329531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).