(2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile

C26H45N3O — CID 163671935

IUPAC(2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile
SMILESC/C(=C\CC[C@@](C)(CN1CCNCC1)C1(O)CCCCC1)[C@H](C)C/C=C\[C@H](C)C#N
InChIInChI=1S/C26H45N3O/c1-22(20-27)10-8-11-23(2)24(3)12-9-13-25(4,21-29-18-16-28-17-19-29)26(30)14-6-5-7-15-26/h8,10,12,22-23,28,30H,5-7,9,11,13-19,21H2,1-4H3/b10-8-,24-12+/t22-,23+,25-/m0/s1
InChIKeyJDHYMMXARQOHBD-HDWPHTRQSA-N
MW415.67 g/mol
LogP5.06
Rot. Bonds10

About (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile

(2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile (PubChem CID 163671935) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile.

Molecular Properties

Compound Name(2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile
PubChem CID163671935
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name(2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile
SMILESC/C(=C\CC[C@@](C)(CN1CCNCC1)C1(O)CCCCC1)[C@H](C)C/C=C\[C@H](C)C#N
InChIInChI=1S/C26H45N3O/c1-22(20-27)10-8-11-23(2)24(3)12-9-13-25(4,21-29-18-16-28-17-19-29)26(30)14-6-5-7-15-26/h8,10,12,22-23,28,30H,5-7,9,11,13-19,21H2,1-4H3/b10-8-,24-12+/t22-,23+,25-/m0/s1
InChIKeyJDHYMMXARQOHBD-HDWPHTRQSA-N
XLogP5.06
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[(E,3E)-3-[[methyl-[(2E)-penta-2,4-dien-2-yl]amino]methylidene]-1-piperazin-1-ylhex-4-en-2-yl]cyclohexan-1-ol
CID 143036755
1-[1-(6-Ethenylcyclohepta-1,3,6-trien-1-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 143037017

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile?
The IUPAC name of (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile (CID 163671935) is (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile.
What is the SMILES notation for (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile?
The canonical SMILES for (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile is C/C(=C\CC[C@@](C)(CN1CCNCC1)C1(O)CCCCC1)[C@H](C)C/C=C\[C@H](C)C#N.
What is the InChIKey of (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile?
The InChIKey is JDHYMMXARQOHBD-HDWPHTRQSA-N. The full InChI is InChI=1S/C26H45N3O/c1-22(20-27)10-8-11-23(2)24(3)12-9-13-25(4,21-29-18-16-28-17-19-29)26(30)14-6-5-7-15-26/h8,10,12,22-23,28,30H,5-7,9,11,13-19,21H2,1-4H3/b10-8-,24-12+/t22-,23+,25-/m0/s1.
What are the key properties of (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile?
(2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile has a molecular weight of 415.67 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,6R,7E,11S)-11-(1-hydroxycyclohexyl)-2,6,7,11-tetramethyl-12-piperazin-1-yldodeca-3,7-dienenitrile is sourced from PubChem (CID 163671935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).