6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]

C27H39N3 — CID 177180250

IUPAC6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]
SMILESC=C1CCC2(CCc3cc(N4CCN(CCC5CCCCC5)CC4)ccc32)C(=C)N1
InChIInChI=1S/C27H39N3/c1-21-10-13-27(22(2)28-21)14-11-24-20-25(8-9-26(24)27)30-18-16-29(17-19-30)15-12-23-6-4-3-5-7-23/h8-9,20,23,28H,1-7,10-19H2
InChIKeyMPJWIRAHSVWBHX-UHFFFAOYSA-N
MW405.63 g/mol
LogP5.37
Rot. Bonds4

About 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]

6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine] (PubChem CID 177180250) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol. Its IUPAC name is 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine].

Molecular Properties

Compound Name6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]
PubChem CID177180250
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC Name6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]
SMILESC=C1CCC2(CCc3cc(N4CCN(CCC5CCCCC5)CC4)ccc32)C(=C)N1
InChIInChI=1S/C27H39N3/c1-21-10-13-27(22(2)28-21)14-11-24-20-25(8-9-26(24)27)30-18-16-29(17-19-30)15-12-23-6-4-3-5-7-23/h8-9,20,23,28H,1-7,10-19H2
InChIKeyMPJWIRAHSVWBHX-UHFFFAOYSA-N
XLogP5.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine] with MolForge

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Related Compounds

1-[3-(2-Methylphenyl)phenyl]piperazine
CID 60196080
2-(4-Phenylphenyl)-2,9-diazaspiro[5.5]undecane
CID 3234779
Piperazine, 1-((2,3-dihydro-1H-inden-1-yl)methyl)-4-phenyl-
CID 3062498
3-(3-Phenylphenyl)-3,9-diazaspiro[5.5]undecane
CID 3233784
2-(3-Phenylphenyl)-2,9-diazaspiro[5.5]undecane
CID 3235430
9-Benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 46902378
Piperazine, 1-(3-(2,3-dihydro-1H-inden-1-yl)propyl)-4-phenyl-
CID 3062499
Piperazine, 1-(2-(2,3-dihydro-1H-inden-1-yl)ethyl)-4-phenyl-, monohydrochloride
CID 3062503
5-Piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825883
(1R,8R)-9-benzyl-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 122576810
N-butyl-9H-fluoren-2-amine
CID 224050
1-(2,3-dihydro-1H-inden-5-yl)piperazine hydrochloride
CID 159302350

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]?
The IUPAC name of 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine] (CID 177180250) is 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine].
What is the SMILES notation for 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]?
The canonical SMILES for 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine] is C=C1CCC2(CCc3cc(N4CCN(CCC5CCCCC5)CC4)ccc32)C(=C)N1.
What is the InChIKey of 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]?
The InChIKey is MPJWIRAHSVWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3/c1-21-10-13-27(22(2)28-21)14-11-24-20-25(8-9-26(24)27)30-18-16-29(17-19-30)15-12-23-6-4-3-5-7-23/h8-9,20,23,28H,1-7,10-19H2.
What are the key properties of 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine]?
6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine] has a molecular weight of 405.63 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-cyclohexylethyl)piperazin-1-yl]-2',6'-dimethylidenespiro[1,2-dihydroindene-3,3'-piperidine] is sourced from PubChem (CID 177180250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).