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

C30H38N4O3 — CID 133066936

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

(4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133066936) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 133066936
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: CCCn1cnc2cc(C(=O)N3CCC4(CCCCc5ccccc5OC[C@H](C)NC4=O)CC3)ccc21
• InChI: InChI=1S/C30H38N4O3/c1-3-16-34-21-31-25-19-24(11-12-26(25)34)28(35)33-17-14-30(15-18-33)13-7-6-9-23-8-4-5-10-27(23)37-20-22(2)32-29(30)36/h4-5,8,10-12,19,21-22H,3,6-7,9,13-18,20H2,1-2H3,(H,32,36)/t22-/m0/s1
• InChIKey: QKQKXSPKNXMKRP-QFIPXVFZSA-N
• XLogP: 4.98
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133066936) is (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)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)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CCCn1cnc2cc(C(=O)N3CCC4(CCCCc5ccccc5OC[C@H](C)NC4=O)CC3)ccc21.

What is the InChIKey of (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is QKQKXSPKNXMKRP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-3-16-34-21-31-25-19-24(11-12-26(25)34)28(35)33-17-14-30(15-18-33)13-7-6-9-23-8-4-5-10-27(23)37-20-22(2)32-29(30)36/h4-5,8,10-12,19,21-22H,3,6-7,9,13-18,20H2,1-2H3,(H,32,36)/t22-/m0/s1.

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

(4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 502.66 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133066936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).