1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one

C26H33N3O2 — CID 44406553

IUPAC1-(4-methoxyphenyl)-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOC1=CC=C(C=C1)N2CNC(=O)C23CCN(CC3)[C@H]4CCCC[C@H]4C5=CC=CC=C5
InChIInChI=1S/C26H33N3O2/c1-31-22-13-11-21(12-14-22)29-19-27-25(30)26(29)15-17-28(18-16-26)24-10-6-5-9-23(24)20-7-3-2-4-8-20/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,27,30)/t23-,24-/m0/s1
InChIKeyZHOUQPQHJWNVFX-ZEQRLZLVSA-N
MW419.60 g/mol
LogP4.80
Rot. Bonds4

About 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one

1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one (PubChem CID 44406553) has the molecular formula C26H33N3O2 and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one
PubChem CID44406553
Molecular FormulaC26H33N3O2
Molecular Weight419.60 g/mol
Exact Mass419.26
IUPAC Name1-(4-methoxyphenyl)-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOC1=CC=C(C=C1)N2CNC(=O)C23CCN(CC3)[C@H]4CCCC[C@H]4C5=CC=CC=C5
InChIInChI=1S/C26H33N3O2/c1-31-22-13-11-21(12-14-22)29-19-27-25(30)26(29)15-17-28(18-16-26)24-10-6-5-9-23(24)20-7-3-2-4-8-20/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,27,30)/t23-,24-/m0/s1
InChIKeyZHOUQPQHJWNVFX-ZEQRLZLVSA-N
XLogP4.80
TPSA44.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity604

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one?
The IUPAC name of 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one (CID 44406553) is 1-(4-methoxyphenyl)-8-[(1S,2S)-2-phenylcyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one is COC1=CC=C(C=C1)N2CNC(=O)C23CCN(CC3)[C@H]4CCCC[C@H]4C5=CC=CC=C5.
What is the InChIKey of 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one?
The InChIKey is ZHOUQPQHJWNVFX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-31-22-13-11-21(12-14-22)29-19-27-25(30)26(29)15-17-28(18-16-26)24-10-6-5-9-23(24)20-7-3-2-4-8-20/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,27,30)/t23-,24-/m0/s1.
What are the key properties of 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one?
1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one has a molecular weight of 419.60 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-phenyl)-8-((1S,2S)-2-phenyl-cyclohexyl)-1,3,8-triaza-spiro[4.5]decan-4-one is sourced from PubChem (CID 44406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).