(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C30H42N2O4 — CID 110072167

IUPAC(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCOc1ccc(O)c(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1
InChIInChI=1S/C30H42N2O4/c1-22(2)18-25-21-36-28-10-5-4-8-23(28)9-6-7-13-30(29(34)31-25)14-16-32(17-15-30)20-24-19-26(35-3)11-12-27(24)33/h4-5,8,10-12,19,22,25,33H,6-7,9,13-18,20-21H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyGEBDHCOKASVPQV-VWLOTQADSA-N
MW494.68 g/mol
LogP5.32
Rot. Bonds5

About (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110072167) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110072167
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCOc1ccc(O)c(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1
InChIInChI=1S/C30H42N2O4/c1-22(2)18-25-21-36-28-10-5-4-8-23(28)9-6-7-13-30(29(34)31-25)14-16-32(17-15-30)20-24-19-26(35-3)11-12-27(24)33/h4-5,8,10-12,19,22,25,33H,6-7,9,13-18,20-21H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyGEBDHCOKASVPQV-VWLOTQADSA-N
XLogP5.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110072167) is (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is COc1ccc(O)c(CN2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)c1.
What is the InChIKey of (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is GEBDHCOKASVPQV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-22(2)18-25-21-36-28-10-5-4-8-23(28)9-6-7-13-30(29(34)31-25)14-16-32(17-15-30)20-24-19-26(35-3)11-12-27(24)33/h4-5,8,10-12,19,22,25,33H,6-7,9,13-18,20-21H2,1-3H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 494.68 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110072167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).