1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one

C27H34N4O — CID 135875883

IUPAC1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C27H34N4O/c32-26-29-25(28-24-14-8-3-9-15-24)27(31(26)21-23-12-6-2-7-13-23)16-18-30(19-17-27)20-22-10-4-1-5-11-22/h1-2,4-7,10-13,24H,3,8-9,14-21H2,(H,28,29,32)
InChIKeyWYOZUUUAVPMXIT-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.98
Rot. Bonds5

About 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one

1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135875883) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135875883
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1
InChIInChI=1S/C27H34N4O/c32-26-29-25(28-24-14-8-3-9-15-24)27(31(26)21-23-12-6-2-7-13-23)16-18-30(19-17-27)20-22-10-4-1-5-11-22/h1-2,4-7,10-13,24H,3,8-9,14-21H2,(H,28,29,32)
InChIKeyWYOZUUUAVPMXIT-UHFFFAOYSA-N
XLogP4.98
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one (CID 135875883) is 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1.
What is the InChIKey of 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is WYOZUUUAVPMXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c32-26-29-25(28-24-14-8-3-9-15-24)27(31(26)21-23-12-6-2-7-13-23)16-18-30(19-17-27)20-22-10-4-1-5-11-22/h1-2,4-7,10-13,24H,3,8-9,14-21H2,(H,28,29,32).
What are the key properties of 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one?
1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 430.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibenzyl-4-cyclohexylimino-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135875883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).