tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate

C30H39N5O2 — CID 78041600

IUPACtert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C30H39N5O2/c1-30(2,3)37-29(36)15-12-22-16-17-32-28(19-22)34-27-9-5-4-8-26(27)33-24-7-6-18-35(21-24)25-13-10-23(20-31)11-14-25/h10-17,19,24,26-27,33H,4-9,18,21H2,1-3H3,(H,32,34)
InChIKeyYSCVDHHKHKDTPH-UHFFFAOYSA-N
MW501.68 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate

tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate (PubChem CID 78041600) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
PubChem CID78041600
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Nametert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C30H39N5O2/c1-30(2,3)37-29(36)15-12-22-16-17-32-28(19-22)34-27-9-5-4-8-26(27)33-24-7-6-18-35(21-24)25-13-10-23(20-31)11-14-25/h10-17,19,24,26-27,33H,4-9,18,21H2,1-3H3,(H,32,34)
InChIKeyYSCVDHHKHKDTPH-UHFFFAOYSA-N
XLogP5.29
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate (CID 78041600) is tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccnc(NC2CCCCC2NC2CCCN(c3ccc(C#N)cc3)C2)c1.
What is the InChIKey of tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?
The InChIKey is YSCVDHHKHKDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-30(2,3)37-29(36)15-12-22-16-17-32-28(19-22)34-27-9-5-4-8-26(27)33-24-7-6-18-35(21-24)25-13-10-23(20-31)11-14-25/h10-17,19,24,26-27,33H,4-9,18,21H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate?
tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate has a molecular weight of 501.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 78041600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).