tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

C32H43N5O4 — CID 140620030

IUPACtert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3ccnc(C#N)c3)CC2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C32H43N5O4/c1-22-17-27(10-7-25(22)21-36-15-16-37(23(2)20-36)31(39)41-32(3,4)5)35(6)30(38)24-8-11-28(12-9-24)40-29-13-14-34-26(18-29)19-33/h7,10,13-14,17-18,23-24,28H,8-9,11-12,15-16,20-21H2,1-6H3/t23-,24?,28?/m0/s1
InChIKeyVUFVQMLEGAHGFY-YORJTSSCSA-N
MW561.73 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 140620030) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID140620030
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC Nametert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3ccnc(C#N)c3)CC2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C32H43N5O4/c1-22-17-27(10-7-25(22)21-36-15-16-37(23(2)20-36)31(39)41-32(3,4)5)35(6)30(38)24-8-11-28(12-9-24)40-29-13-14-34-26(18-29)19-33/h7,10,13-14,17-18,23-24,28H,8-9,11-12,15-16,20-21H2,1-6H3/t23-,24?,28?/m0/s1
InChIKeyVUFVQMLEGAHGFY-YORJTSSCSA-N
XLogP5.30
TPSA99.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 140620030) is tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1cc(N(C)C(=O)C2CCC(Oc3ccnc(C#N)c3)CC2)ccc1CN1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VUFVQMLEGAHGFY-YORJTSSCSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-22-17-27(10-7-25(22)21-36-15-16-37(23(2)20-36)31(39)41-32(3,4)5)35(6)30(38)24-8-11-28(12-9-24)40-29-13-14-34-26(18-29)19-33/h7,10,13-14,17-18,23-24,28H,8-9,11-12,15-16,20-21H2,1-6H3/t23-,24?,28?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140620030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).