6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid

C31H40N4O4 — CID 163461583

IUPAC6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CN(c2ccccc2)C2(CCC(CCCCn3c(=O)[nH]c4ccccc43)CC2)C1=O
InChIInChI=1S/C31H40N4O4/c36-28(37)16-5-2-9-21-33-23-35(25-12-3-1-4-13-25)31(29(33)38)19-17-24(18-20-31)11-8-10-22-34-27-15-7-6-14-26(27)32-30(34)39/h1,3-4,6-7,12-15,24H,2,5,8-11,16-23H2,(H,32,39)(H,36,37)
InChIKeyBPAPBZBXXIBULN-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.38
Rot. Bonds12

About 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid

6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid (PubChem CID 163461583) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid
PubChem CID163461583
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CN(c2ccccc2)C2(CCC(CCCCn3c(=O)[nH]c4ccccc43)CC2)C1=O
InChIInChI=1S/C31H40N4O4/c36-28(37)16-5-2-9-21-33-23-35(25-12-3-1-4-13-25)31(29(33)38)19-17-24(18-20-31)11-8-10-22-34-27-15-7-6-14-26(27)32-30(34)39/h1,3-4,6-7,12-15,24H,2,5,8-11,16-23H2,(H,32,39)(H,36,37)
InChIKeyBPAPBZBXXIBULN-UHFFFAOYSA-N
XLogP5.38
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid?
The IUPAC name of 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid (CID 163461583) is 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid.
What is the SMILES notation for 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid?
The canonical SMILES for 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid is O=C(O)CCCCCN1CN(c2ccccc2)C2(CCC(CCCCn3c(=O)[nH]c4ccccc43)CC2)C1=O.
What is the InChIKey of 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid?
The InChIKey is BPAPBZBXXIBULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c36-28(37)16-5-2-9-21-33-23-35(25-12-3-1-4-13-25)31(29(33)38)19-17-24(18-20-31)11-8-10-22-34-27-15-7-6-14-26(27)32-30(34)39/h1,3-4,6-7,12-15,24H,2,5,8-11,16-23H2,(H,32,39)(H,36,37).
What are the key properties of 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid?
6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid has a molecular weight of 532.69 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-8-[4-(2-oxo-3H-benzimidazol-1-yl)butyl]-1-phenyl-1,3-diazaspiro[4.5]decan-3-yl]hexanoic acid is sourced from PubChem (CID 163461583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).