8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate

C36H41F2N9O2 — CID 157485160

IUPAC8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
SMILESC[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2c(F)cc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H25FN4O2.C15H16FN5/c1-13-7-14(8-17(27)28-21(2,3)4)12-26(11-13)20-16(22)9-15(10-23)18-19(20)25-6-5-24-18;1-9-4-11(18)8-21(7-9)15-12(16)5-10(6-17)13-14(15)20-3-2-19-13/h5-6,9,13-14H,7-8,11-12H2,1-4H3;2-3,5,9,11H,4,7-8,18H2,1H3/t13-,14-;9-,11+/m00/s1
InChIKeyBWPYERHEMMCUOE-FWCIGTBTSA-N
MW669.78 g/mol
LogP5.65
Rot. Bonds4

About 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate (PubChem CID 157485160) has the molecular formula C36H41F2N9O2 and a molecular weight of 669.78 g/mol. Its IUPAC name is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate.

Molecular Properties

Compound Name8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
PubChem CID157485160
Molecular FormulaC36H41F2N9O2
Molecular Weight669.78 g/mol
Exact Mass669.34
IUPAC Name8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
SMILESC[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2c(F)cc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H25FN4O2.C15H16FN5/c1-13-7-14(8-17(27)28-21(2,3)4)12-26(11-13)20-16(22)9-15(10-23)18-19(20)25-6-5-24-18;1-9-4-11(18)8-21(7-9)15-12(16)5-10(6-17)13-14(15)20-3-2-19-13/h5-6,9,13-14H,7-8,11-12H2,1-4H3;2-3,5,9,11H,4,7-8,18H2,1H3/t13-,14-;9-,11+/m00/s1
InChIKeyBWPYERHEMMCUOE-FWCIGTBTSA-N
XLogP5.65
TPSA157.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 129241174
tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 158758384
tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride
CID 162062936
8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
CID 160969535
benzyl 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 158771336
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
CID 146316816
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
CID 161437203
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl 6-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-5-oxohexanoate
CID 161485665
(3S)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 129240646

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate?
The IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate (CID 157485160) is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate.
What is the SMILES notation for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate?
The canonical SMILES for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate is C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2c(F)cc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2c(F)cc(C#N)c3nccnc23)C1.
What is the InChIKey of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate?
The InChIKey is BWPYERHEMMCUOE-FWCIGTBTSA-N. The full InChI is InChI=1S/C21H25FN4O2.C15H16FN5/c1-13-7-14(8-17(27)28-21(2,3)4)12-26(11-13)20-16(22)9-15(10-23)18-19(20)25-6-5-24-18;1-9-4-11(18)8-21(7-9)15-12(16)5-10(6-17)13-14(15)20-3-2-19-13/h5-6,9,13-14H,7-8,11-12H2,1-4H3;2-3,5,9,11H,4,7-8,18H2,1H3/t13-,14-;9-,11+/m00/s1.
What are the key properties of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate?
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate has a molecular weight of 669.78 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 157485160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).