(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C26H36N4O3 — CID 110064869

About (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 110064869) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• PubChem CID: 110064869
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• SMILES: Cc1nccn1CCC(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)NC2)CC1
• InChI: InChI=1S/C26H36N4O3/c1-20-25(32)28-19-26(11-6-5-8-22-7-3-4-9-23(22)33-20)12-16-30(17-13-26)24(31)10-15-29-18-14-27-21(29)2/h3-4,7,9,14,18,20H,5-6,8,10-13,15-17,19H2,1-2H3,(H,28,32)/t20-/m1/s1
• InChIKey: ZCIUUNGDWCKDKM-HXUWFJFHSA-N
• XLogP: 3.50
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The IUPAC name of (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 110064869) is (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

What is the SMILES notation for (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The canonical SMILES for (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is Cc1nccn1CCC(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)NC2)CC1.

What is the InChIKey of (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The InChIKey is ZCIUUNGDWCKDKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-20-25(32)28-19-26(11-6-5-8-22-7-3-4-9-23(22)33-20)12-16-30(17-13-26)24(31)10-15-29-18-14-27-21(29)2/h3-4,7,9,14,18,20H,5-6,8,10-13,15-17,19H2,1-2H3,(H,28,32)/t20-/m1/s1.

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

(3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 452.60 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-1'-[3-(2-methylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 110064869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).