tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate

C62H80N8O4 — CID 160528172

About tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate

tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate (PubChem CID 160528172) has the molecular formula C62H80N8O4 and a molecular weight of 1001.37 g/mol. Its IUPAC name is tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
• PubChem CID: 160528172
• Molecular Formula: C62H80N8O4
• Molecular Weight: 1001.37 g/mol
• Exact Mass: 1000.63
• IUPAC Name: tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
• SMILES: CC(C)(C)OC(=O)/C=C/c1ccnc(N[C@@H]2CCCC[C@H]2CC2CCCN(c3ccc(C#N)cc3)C2)c1.CC(C)(C)OC(=O)/C=C\c1ccnc(N[C@@H]2CCCC[C@H]2CC2CCCN(c3ccc(C#N)cc3)C2)c1
• InChI: InChI=1S/2C31H40N4O2/c2*1-31(2,3)37-30(36)15-12-23-16-17-33-29(20-23)34-28-9-5-4-8-26(28)19-25-7-6-18-35(22-25)27-13-10-24(21-32)11-14-27/h2*10-17,20,25-26,28H,4-9,18-19,22H2,1-3H3,(H,33,34)/b15-12+;15-12-/t2*25?,26-,28+/m00/s1
• InChIKey: QVELACKFPNNOTJ-CQBLLDSLSA-N
• XLogP: 13.17
• TPSA: 156.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.37
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?

The IUPAC name of tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate (CID 160528172) is tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate.

What is the SMILES notation for tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?

The canonical SMILES for tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccnc(N[C@@H]2CCCC[C@H]2CC2CCCN(c3ccc(C#N)cc3)C2)c1.CC(C)(C)OC(=O)/C=C\c1ccnc(N[C@@H]2CCCC[C@H]2CC2CCCN(c3ccc(C#N)cc3)C2)c1.

What is the InChIKey of tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?

The InChIKey is QVELACKFPNNOTJ-CQBLLDSLSA-N. The full InChI is InChI=1S/2C31H40N4O2/c2*1-31(2,3)37-30(36)15-12-23-16-17-33-29(20-23)34-28-9-5-4-8-26(28)19-25-7-6-18-35(22-25)27-13-10-24(21-32)11-14-27/h2*10-17,20,25-26,28H,4-9,18-19,22H2,1-3H3,(H,33,34)/b15-12+;15-12-/t2*25?,26-,28+/m00/s1.

What are the key properties of tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?

tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate has a molecular weight of 1001.37 g/mol, XLogP of 13.17, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 160528172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).