(3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

C31H40N4O3 — CID 133071289

About (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one

(3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (PubChem CID 133071289) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• PubChem CID: 133071289
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
• SMILES: C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CCCCc3nc4ccccc4[nH]3)CC2)CNC1=O
• InChI: InChI=1S/C31H40N4O3/c1-23-30(37)32-22-31(17-9-8-11-24-10-2-5-14-27(24)38-23)18-20-35(21-19-31)29(36)16-7-6-15-28-33-25-12-3-4-13-26(25)34-28/h2-5,10,12-14,23H,6-9,11,15-22H2,1H3,(H,32,37)(H,33,34)/t23-/m1/s1
• InChIKey: ICYXYKIABJFILE-HSZRJFAPSA-N
• XLogP: 5.19
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one (CID 133071289) is (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[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)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The canonical SMILES for (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)CCCCc3nc4ccccc4[nH]3)CC2)CNC1=O.

What is the InChIKey of (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one?

The InChIKey is ICYXYKIABJFILE-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-23-30(37)32-22-31(17-9-8-11-24-10-2-5-14-27(24)38-23)18-20-35(21-19-31)29(36)16-7-6-15-28-33-25-12-3-4-13-26(25)34-28/h2-5,10,12-14,23H,6-9,11,15-22H2,1H3,(H,32,37)(H,33,34)/t23-/m1/s1.

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

(3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one has a molecular weight of 516.69 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1'-[5-(1H-benzimidazol-2-yl)pentanoyl]-3-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one is sourced from PubChem (CID 133071289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).