1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine

C25H39N — CID 170045186

IUPAC1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine
SMILESC=C1CCCC/C1=C/C=C1\CCCC2(C)C(CN3CCCCC3)CC[C@@H]12
InChIInChI=1S/C25H39N/c1-20-9-4-5-10-21(20)12-13-22-11-8-16-25(2)23(14-15-24(22)25)19-26-17-6-3-7-18-26/h12-13,23-24H,1,3-11,14-19H2,2H3/b21-12-,22-13+/t23?,24-,25?/m0/s1
InChIKeyZHPYJJFIJFOCPH-FFQIKUARSA-N
MW353.59 g/mol
LogP6.67
Rot. Bonds3

About 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine

1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine (PubChem CID 170045186) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine
PubChem CID170045186
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine
SMILESC=C1CCCC/C1=C/C=C1\CCCC2(C)C(CN3CCCCC3)CC[C@@H]12
InChIInChI=1S/C25H39N/c1-20-9-4-5-10-21(20)12-13-22-11-8-16-25(2)23(14-15-24(22)25)19-26-17-6-3-7-18-26/h12-13,23-24H,1,3-11,14-19H2,2H3/b21-12-,22-13+/t23?,24-,25?/m0/s1
InChIKeyZHPYJJFIJFOCPH-FFQIKUARSA-N
XLogP6.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine with MolForge

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Related Compounds

(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453
(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647718
(4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
CID 142019823
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786
6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhex-3-yn-2-ol
CID 143226984
(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043991
(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 24779628
(1R,4E,7aR)-1-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-4-[(2E)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 176858105
(6R)-6-[(4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]heptan-2-ol
CID 143290297
(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;molecular hydrogen
CID 153373254
2-[7a-methyl-4-[2-(3-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
CID 90736483
5-[7a-methyl-4-[2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoic acid
CID 123692044

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine?
The IUPAC name of 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine (CID 170045186) is 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine.
What is the SMILES notation for 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine?
The canonical SMILES for 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine is C=C1CCCC/C1=C/C=C1\CCCC2(C)C(CN3CCCCC3)CC[C@@H]12.
What is the InChIKey of 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine?
The InChIKey is ZHPYJJFIJFOCPH-FFQIKUARSA-N. The full InChI is InChI=1S/C25H39N/c1-20-9-4-5-10-21(20)12-13-22-11-8-16-25(2)23(14-15-24(22)25)19-26-17-6-3-7-18-26/h12-13,23-24H,1,3-11,14-19H2,2H3/b21-12-,22-13+/t23?,24-,25?/m0/s1.
What are the key properties of 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine?
1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine has a molecular weight of 353.59 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]methyl]piperidine is sourced from PubChem (CID 170045186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).