2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C24H27N3O2 — CID 135883321

IUPAC2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C24H27N3O2/c1-23(2,28)18-9-5-4-8-17(18)16-10-11-19-20(14-16)26-22(25-19)21-15-24(29-27-21)12-6-3-7-13-24/h4-5,8-11,14,28H,3,6-7,12-13,15H2,1-2H3,(H,25,26)
InChIKeyRKZCHEFGLKBGQV-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.28
Rot. Bonds3

About 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 135883321) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID135883321
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C24H27N3O2/c1-23(2,28)18-9-5-4-8-17(18)16-10-11-19-20(14-16)26-22(25-19)21-15-24(29-27-21)12-6-3-7-13-24/h4-5,8-11,14,28H,3,6-7,12-13,15H2,1-2H3,(H,25,26)
InChIKeyRKZCHEFGLKBGQV-UHFFFAOYSA-N
XLogP5.28
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 135883321) is 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is RKZCHEFGLKBGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-23(2,28)18-9-5-4-8-17(18)16-10-11-19-20(14-16)26-22(25-19)21-15-24(29-27-21)12-6-3-7-13-24/h4-5,8-11,14,28H,3,6-7,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 389.50 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 135883321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).