4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid

C25H35N3O3 — CID 66827998

IUPAC4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC1CC[C@@H](C[C@H](C)n2c(=O)c(C(=O)O)nc3ccccc32)N1C1CCCCCCC1
InChIInChI=1S/C25H35N3O3/c1-17-14-15-20(27(17)19-10-6-4-3-5-7-11-19)16-18(2)28-22-13-9-8-12-21(22)26-23(24(28)29)25(30)31/h8-9,12-13,17-20H,3-7,10-11,14-16H2,1-2H3,(H,30,31)/t17?,18-,20-/m0/s1
InChIKeyQVAJWSSWWVMFDL-WSTRIDTPSA-N
MW425.57 g/mol
LogP5.01
Rot. Bonds5

About 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 66827998) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID66827998
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC1CC[C@@H](C[C@H](C)n2c(=O)c(C(=O)O)nc3ccccc32)N1C1CCCCCCC1
InChIInChI=1S/C25H35N3O3/c1-17-14-15-20(27(17)19-10-6-4-3-5-7-11-19)16-18(2)28-22-13-9-8-12-21(22)26-23(24(28)29)25(30)31/h8-9,12-13,17-20H,3-7,10-11,14-16H2,1-2H3,(H,30,31)/t17?,18-,20-/m0/s1
InChIKeyQVAJWSSWWVMFDL-WSTRIDTPSA-N
XLogP5.01
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,5S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-6-fluoro-3-oxoquinoxaline-2-carboxylic acid
CID 71024585
4-acetamido-1-[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]piperidine-4-carboxylic acid
CID 66827758
4-[1-[1-(1,2-dihydroacenaphthylen-1-yl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid;ethane
CID 143769661
2-[(2-amino-2-oxoethyl)-[2-[[4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetic acid
CID 66827827
ethyl 4-[1-(1-cyclododecylpyrrolidin-2-yl)propan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 143769609
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
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
3-oxo-4-[(2S)-1-[(2S)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propan-2-yl]quinoxaline-2-carboxylic acid
CID 71024555
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
2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 90268310
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 66827998) is 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid is CC1CC[C@@H](C[C@H](C)n2c(=O)c(C(=O)O)nc3ccccc32)N1C1CCCCCCC1.
What is the InChIKey of 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is QVAJWSSWWVMFDL-WSTRIDTPSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17-14-15-20(27(17)19-10-6-4-3-5-7-11-19)16-18(2)28-22-13-9-8-12-21(22)26-23(24(28)29)25(30)31/h8-9,12-13,17-20H,3-7,10-11,14-16H2,1-2H3,(H,30,31)/t17?,18-,20-/m0/s1.
What are the key properties of 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 425.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(2S)-1-cyclooctyl-5-methylpyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 66827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).