(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

C64H85ClN18O8 — CID 158424140

IUPAC(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)[C@@H](C)N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.Cl
InChIInChI=1S/C23H30N6O3.C18H22N6O.C15H17N5.C8H15NO4.ClH/c1-14-10-17(28-21(30)15(2)27-22(31)32-23(3,4)5)13-29(12-14)18-7-6-16(11-24)19-20(18)26-9-8-25-19;1-11-7-14(23-18(25)12(2)20)10-24(9-11)15-4-3-13(8-19)16-17(15)22-6-5-21-16;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-5(6(10)11)9-7(12)13-8(2,3)4;/h6-9,14-15,17H,10,12-13H2,1-5H3,(H,27,31)(H,28,30);3-6,11-12,14H,7,9-10,20H2,1-2H3,(H,23,25);2-5,10,12H,6,8-9,17H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);1H/t14-,15+,17+;11-,12+,14+;10-,12+;5-;/m0001./s1
InChIKeyWNKUUCLBVYRFMZ-RXIHUKSBSA-N
MW1269.95 g/mol
LogP7.01
Rot. Bonds10

About (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (PubChem CID 158424140) has the molecular formula C64H85ClN18O8 and a molecular weight of 1269.95 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
PubChem CID158424140
Molecular FormulaC64H85ClN18O8
Molecular Weight1269.95 g/mol
Exact Mass1268.65
IUPAC Name(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)[C@@H](C)N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.Cl
InChIInChI=1S/C23H30N6O3.C18H22N6O.C15H17N5.C8H15NO4.ClH/c1-14-10-17(28-21(30)15(2)27-22(31)32-23(3,4)5)13-29(12-14)18-7-6-16(11-24)19-20(18)26-9-8-25-19;1-11-7-14(23-18(25)12(2)20)10-24(9-11)15-4-3-13(8-19)16-17(15)22-6-5-21-16;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-5(6(10)11)9-7(12)13-8(2,3)4;/h6-9,14-15,17H,10,12-13H2,1-5H3,(H,27,31)(H,28,30);3-6,11-12,14H,7,9-10,20H2,1-2H3,(H,23,25);2-5,10,12H,6,8-9,17H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);1H/t14-,15+,17+;11-,12+,14+;10-,12+;5-;/m0001./s1
InChIKeyWNKUUCLBVYRFMZ-RXIHUKSBSA-N
XLogP7.01
TPSA382.63 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.95
LogP ≤ 57.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (CID 158424140) is (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)[C@@H](C)N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.Cl.
What is the InChIKey of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The InChIKey is WNKUUCLBVYRFMZ-RXIHUKSBSA-N. The full InChI is InChI=1S/C23H30N6O3.C18H22N6O.C15H17N5.C8H15NO4.ClH/c1-14-10-17(28-21(30)15(2)27-22(31)32-23(3,4)5)13-29(12-14)18-7-6-16(11-24)19-20(18)26-9-8-25-19;1-11-7-14(23-18(25)12(2)20)10-24(9-11)15-4-3-13(8-19)16-17(15)22-6-5-21-16;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-5(6(10)11)9-7(12)13-8(2,3)4;/h6-9,14-15,17H,10,12-13H2,1-5H3,(H,27,31)(H,28,30);3-6,11-12,14H,7,9-10,20H2,1-2H3,(H,23,25);2-5,10,12H,6,8-9,17H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);1H/t14-,15+,17+;11-,12+,14+;10-,12+;5-;/m0001./s1.
What are the key properties of (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
(2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride has a molecular weight of 1269.95 g/mol, XLogP of 7.01, 10 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]propanamide;8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[(2R)-1-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1-oxopropan-2-yl]carbamate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 158424140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).