(4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C31H41ClN2O3 — CID 110073103

About (4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110073103) has the molecular formula C31H41ClN2O3 and a molecular weight of 525.13 g/mol. Its IUPAC name is (4S)-1'-[3-(2-chlorophenyl)propanoyl]-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'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 110073103
• Molecular Formula: C31H41ClN2O3
• Molecular Weight: 525.13 g/mol
• Exact Mass: 524.28
• IUPAC Name: (4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3Cl)CC2)C(=O)N1
• InChI: InChI=1S/C31H41ClN2O3/c1-23(2)21-26-22-37-28-13-6-4-10-25(28)11-7-8-16-31(30(36)33-26)17-19-34(20-18-31)29(35)15-14-24-9-3-5-12-27(24)32/h3-6,9-10,12-13,23,26H,7-8,11,14-22H2,1-2H3,(H,33,36)/t26-/m0/s1
• InChIKey: WRUWMLAUUNHNPA-SANMLTNESA-N
• XLogP: 6.22
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.13
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[3-(2-chlorophenyl)propanoyl]-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'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110073103) is (4S)-1'-[3-(2-chlorophenyl)propanoyl]-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'-[3-(2-chlorophenyl)propanoyl]-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'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3Cl)CC2)C(=O)N1.

What is the InChIKey of (4S)-1'-[3-(2-chlorophenyl)propanoyl]-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 WRUWMLAUUNHNPA-SANMLTNESA-N. The full InChI is InChI=1S/C31H41ClN2O3/c1-23(2)21-26-22-37-28-13-6-4-10-25(28)11-7-8-16-31(30(36)33-26)17-19-34(20-18-31)29(35)15-14-24-9-3-5-12-27(24)32/h3-6,9-10,12-13,23,26H,7-8,11,14-22H2,1-2H3,(H,33,36)/t26-/m0/s1.

What are the key properties of (4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

(4S)-1'-[3-(2-chlorophenyl)propanoyl]-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 525.13 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[3-(2-chlorophenyl)propanoyl]-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 110073103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).