tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride

C81H108ClN13O5 — CID 158158920

IUPACtert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride
SMILESC.C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccccn1.C[C@@H]1CNCCN1c1ccccn1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](C)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Cl
InChIInChI=1S/C32H37N5O.C22H24N2O2.C15H23N3O2.C10H15N3.2CH4.ClH/c1-23-18-24(2)29(32(38)36-16-17-37(25(3)22-36)31-10-6-7-13-34-31)20-28(23)19-26-11-14-35(15-12-26)30-9-5-4-8-27(30)21-33;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-12-11-17(14(19)20-15(2,3)4)9-10-18(12)13-7-5-6-8-16-13;1-9-8-11-6-7-13(9)10-4-2-3-5-12-10;;;/h4-10,13,18,20,25-26H,11-12,14-17,19,22H2,1-3H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);5-8,12H,9-11H2,1-4H3;2-5,9,11H,6-8H2,1H3;2*1H4;1H/t25-;;12-;9-;;;/m1.11.../s1
InChIKeyFHZRDSYXNKYCEU-GZNKBUODSA-N
MW1379.29 g/mol
LogP14.81
Rot. Bonds11

About tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride

tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride (PubChem CID 158158920) has the molecular formula C81H108ClN13O5 and a molecular weight of 1379.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride
PubChem CID158158920
Molecular FormulaC81H108ClN13O5
Molecular Weight1379.29 g/mol
Exact Mass1377.83
IUPAC Nametert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride
SMILESC.C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccccn1.C[C@@H]1CNCCN1c1ccccn1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](C)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Cl
InChIInChI=1S/C32H37N5O.C22H24N2O2.C15H23N3O2.C10H15N3.2CH4.ClH/c1-23-18-24(2)29(32(38)36-16-17-37(25(3)22-36)31-10-6-7-13-34-31)20-28(23)19-26-11-14-35(15-12-26)30-9-5-4-8-27(30)21-33;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-12-11-17(14(19)20-15(2,3)4)9-10-18(12)13-7-5-6-8-16-13;1-9-8-11-6-7-13(9)10-4-2-3-5-12-10;;;/h4-10,13,18,20,25-26H,11-12,14-17,19,22H2,1-3H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);5-8,12H,9-11H2,1-4H3;2-5,9,11H,6-8H2,1H3;2*1H4;1H/t25-;;12-;9-;;;/m1.11.../s1
InChIKeyFHZRDSYXNKYCEU-GZNKBUODSA-N
XLogP14.81
TPSA201.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.29
LogP ≤ 514.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride?
The IUPAC name of tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride (CID 158158920) is tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride is C.C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccccn1.C[C@@H]1CNCCN1c1ccccn1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](C)C2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Cl.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride?
The InChIKey is FHZRDSYXNKYCEU-GZNKBUODSA-N. The full InChI is InChI=1S/C32H37N5O.C22H24N2O2.C15H23N3O2.C10H15N3.2CH4.ClH/c1-23-18-24(2)29(32(38)36-16-17-37(25(3)22-36)31-10-6-7-13-34-31)20-28(23)19-26-11-14-35(15-12-26)30-9-5-4-8-27(30)21-33;1-15-11-16(2)20(22(25)26)13-19(15)12-17-7-9-24(10-8-17)21-6-4-3-5-18(21)14-23;1-12-11-17(14(19)20-15(2,3)4)9-10-18(12)13-7-5-6-8-16-13;1-9-8-11-6-7-13(9)10-4-2-3-5-12-10;;;/h4-10,13,18,20,25-26H,11-12,14-17,19,22H2,1-3H3;3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,26);5-8,12H,9-11H2,1-4H3;2-5,9,11H,6-8H2,1H3;2*1H4;1H/t25-;;12-;9-;;;/m1.11.../s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride?
tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride has a molecular weight of 1379.29 g/mol, XLogP of 14.81, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carboxylate;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid;2-[4-[[2,4-dimethyl-5-[(3R)-3-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile;methane;(2R)-2-methyl-1-pyridin-2-ylpiperazine;hydrochloride is sourced from PubChem (CID 158158920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).