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'}

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

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Related Compounds

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
3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide
CID 123137517
4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 71233430
5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
CID 71233367
(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 86690219
2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyridine-4-carboxylic acid
CID 78043391
trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine
CID 89394068
4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 89389528
ethenyl N-[1-[2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenyl]ethanimidothioate
CID 123291680
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine
CID 71227156
(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71226430

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).