4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid

C27H37N3O3 — CID 134250754

IUPAC4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESC=C[C@@H](C[C@H](C)n1c(=O)c(C(=O)O)nc2ccccc21)N(C(C)C)C1CC2CCCC(C2)C1
InChIInChI=1S/C27H37N3O3/c1-5-21(29(17(2)3)22-15-19-9-8-10-20(14-19)16-22)13-18(4)30-24-12-7-6-11-23(24)28-25(26(30)31)27(32)33/h5-7,11-12,17-22H,1,8-10,13-16H2,2-4H3,(H,32,33)/t18-,19?,20?,21-,22?/m0/s1
InChIKeyWWMLLBFYSCQHHM-NTGZPMCXSA-N
MW451.61 g/mol
LogP5.28
Rot. Bonds8

About 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 134250754) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID134250754
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESC=C[C@@H](C[C@H](C)n1c(=O)c(C(=O)O)nc2ccccc21)N(C(C)C)C1CC2CCCC(C2)C1
InChIInChI=1S/C27H37N3O3/c1-5-21(29(17(2)3)22-15-19-9-8-10-20(14-19)16-22)13-18(4)30-24-12-7-6-11-23(24)28-25(26(30)31)27(32)33/h5-7,11-12,17-22H,1,8-10,13-16H2,2-4H3,(H,32,33)/t18-,19?,20?,21-,22?/m0/s1
InChIKeyWWMLLBFYSCQHHM-NTGZPMCXSA-N
XLogP5.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-1-[(2S,6S)-1-cyclodecyl-6-methylpiperidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 134250753
4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827998
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
3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid
CID 71024555
4-[2-[(2S,6S)-6-methyl-1-[(1R,5S)-7-propan-2-yl-3-bicyclo[3.3.1]nonanyl]piperidin-2-yl]ethyl]-3-oxoquinoxaline-2-carboxylic acid
CID 70929722
4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane
CID 143769661
ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 143769609
ethane;ethyl 4-[4-(cyclododecylamino)heptan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 143929991
7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 134250759
4-[8-(1-adamantyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 25214194
4-[(2R,4R)-1-(1-adamantyl)-2-ethylpiperidin-4-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 66827764
(2Z)-2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-propan-2-yloxyiminoacetic acid
CID 90264727

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 134250754) is 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid is C=C[C@@H](C[C@H](C)n1c(=O)c(C(=O)O)nc2ccccc21)N(C(C)C)C1CC2CCCC(C2)C1.
What is the InChIKey of 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is WWMLLBFYSCQHHM-NTGZPMCXSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-5-21(29(17(2)3)22-15-19-9-8-10-20(14-19)16-22)13-18(4)30-24-12-7-6-11-23(24)28-25(26(30)31)27(32)33/h5-7,11-12,17-22H,1,8-10,13-16H2,2-4H3,(H,32,33)/t18-,19?,20?,21-,22?/m0/s1.
What are the key properties of 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 451.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-[3-bicyclo[3.3.1]nonanyl(propan-2-yl)amino]hex-5-en-2-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 134250754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).