(4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C33H46N2O4 — CID 155993882

About (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

(4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 155993882) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• PubChem CID: 155993882
• Molecular Formula: C33H46N2O4
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.35
• IUPAC Name: (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• SMILES: COc1ccccc1CCC(=O)N1CCC2(CCCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1
• InChI: InChI=1S/C33H46N2O4/c1-25(2)23-28-24-39-30-15-9-7-12-26(30)11-5-4-10-18-33(32(37)34-28)19-21-35(22-20-33)31(36)17-16-27-13-6-8-14-29(27)38-3/h6-9,12-15,25,28H,4-5,10-11,16-24H2,1-3H3,(H,34,37)/t28-/m0/s1
• InChIKey: WUVHPFBDPXQSOL-NDEPHWFRSA-N
• XLogP: 5.96
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 155993882) is (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is COc1ccccc1CCC(=O)N1CCC2(CCCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1.

What is the InChIKey of (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The InChIKey is WUVHPFBDPXQSOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-25(2)23-28-24-39-30-15-9-7-12-26(30)11-5-4-10-18-33(32(37)34-28)19-21-35(22-20-33)31(36)17-16-27-13-6-8-14-29(27)38-3/h6-9,12-15,25,28H,4-5,10-11,16-24H2,1-3H3,(H,34,37)/t28-/m0/s1.

What are the key properties of (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

(4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 534.74 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 155993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).