dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate

C46H72Cl2K2N10O7 — CID 161315009

IUPACdipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate
SMILESC.C=NC#N.COC(C)(C)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.COC(C)(C)[C@H]1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C22H33ClN6O2.C20H31ClN2O2.C2H2N2.CH2O3.CH4.2K.H/c1-22(2,30-3)19-13-29(18(14-31-19)12-15-4-6-16(23)7-5-15)17-8-10-28(11-9-17)21-25-20(24)26-27-21;1-20(2,24-3)19-13-23(17-8-10-22-11-9-17)18(14-25-19)12-15-4-6-16(21)7-5-15;1-4-2-3;2-1-4-3;;;;/h4-7,17-19H,8-14H2,1-3H3,(H3,24,25,26,27);4-7,17-19,22H,8-14H2,1-3H3;1H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t2*18?,19-;;;;;;/m11....../s1
InChIKeyAPQSKSBMTCHZFP-RYJNVLOHSA-M
MW1026.25 g/mol
LogP-0.77
Rot. Bonds12

About dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate

dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate (PubChem CID 161315009) has the molecular formula C46H72Cl2K2N10O7 and a molecular weight of 1026.25 g/mol. Its IUPAC name is dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate.

Molecular Properties

Compound Namedipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate
PubChem CID161315009
Molecular FormulaC46H72Cl2K2N10O7
Molecular Weight1026.25 g/mol
Exact Mass1024.42
IUPAC Namedipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate
SMILESC.C=NC#N.COC(C)(C)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.COC(C)(C)[C@H]1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C22H33ClN6O2.C20H31ClN2O2.C2H2N2.CH2O3.CH4.2K.H/c1-22(2,30-3)19-13-29(18(14-31-19)12-15-4-6-16(23)7-5-15)17-8-10-28(11-9-17)21-25-20(24)26-27-21;1-20(2,24-3)19-13-23(17-8-10-22-11-9-17)18(14-25-19)12-15-4-6-16(21)7-5-15;1-4-2-3;2-1-4-3;;;;/h4-7,17-19H,8-14H2,1-3H3,(H3,24,25,26,27);4-7,17-19,22H,8-14H2,1-3H3;1H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t2*18?,19-;;;;;;/m11....../s1
InChIKeyAPQSKSBMTCHZFP-RYJNVLOHSA-M
XLogP-0.77
TPSA211.77 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate?
The IUPAC name of dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate (CID 161315009) is dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate.
What is the SMILES notation for dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate?
The canonical SMILES for dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate is C.C=NC#N.COC(C)(C)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.COC(C)(C)[C@H]1CN(C2CCNCC2)C(Cc2ccc(Cl)cc2)CO1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate?
The InChIKey is APQSKSBMTCHZFP-RYJNVLOHSA-M. The full InChI is InChI=1S/C22H33ClN6O2.C20H31ClN2O2.C2H2N2.CH2O3.CH4.2K.H/c1-22(2,30-3)19-13-29(18(14-31-19)12-15-4-6-16(23)7-5-15)17-8-10-28(11-9-17)21-25-20(24)26-27-21;1-20(2,24-3)19-13-23(17-8-10-22-11-9-17)18(14-25-19)12-15-4-6-16(21)7-5-15;1-4-2-3;2-1-4-3;;;;/h4-7,17-19H,8-14H2,1-3H3,(H3,24,25,26,27);4-7,17-19,22H,8-14H2,1-3H3;1H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t2*18?,19-;;;;;;/m11....../s1.
What are the key properties of dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate?
dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate has a molecular weight of 1026.25 g/mol, XLogP of -0.77, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2R)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)-4-piperidin-4-ylmorpholine;hydride;methane;methylidenecyanamide;oxido formate is sourced from PubChem (CID 161315009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).