7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol

C22H24N4O3 — CID 163916981

IUPAC7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C2(CCC2)N1C1=CC(OC)CC(OC)=C1
InChIInChI=1S/C22H24N4O3/c1-28-14-10-13(11-15(12-14)29-2)26-20(23)18(19(27)22(26)8-5-9-22)21-24-16-6-3-4-7-17(16)25-21/h3-4,6-7,10-11,14,23,27H,5,8-9,12H2,1-2H3,(H,24,25)/b23-20-
InChIKeyAJSSMQLZHQAWFP-ATJXCDBQSA-N
MW392.46 g/mol
LogP3.88
Rot. Bonds4

About 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol

7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol (PubChem CID 163916981) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol
PubChem CID163916981
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C2(CCC2)N1C1=CC(OC)CC(OC)=C1
InChIInChI=1S/C22H24N4O3/c1-28-14-10-13(11-15(12-14)29-2)26-20(23)18(19(27)22(26)8-5-9-22)21-24-16-6-3-4-7-17(16)25-21/h3-4,6-7,10-11,14,23,27H,5,8-9,12H2,1-2H3,(H,24,25)/b23-20-
InChIKeyAJSSMQLZHQAWFP-ATJXCDBQSA-N
XLogP3.88
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol?
The IUPAC name of 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol (CID 163916981) is 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol.
What is the SMILES notation for 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol?
The canonical SMILES for 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C2(CCC2)N1C1=CC(OC)CC(OC)=C1.
What is the InChIKey of 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol?
The InChIKey is AJSSMQLZHQAWFP-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-14-10-13(11-15(12-14)29-2)26-20(23)18(19(27)22(26)8-5-9-22)21-24-16-6-3-4-7-17(16)25-21/h3-4,6-7,10-11,14,23,27H,5,8-9,12H2,1-2H3,(H,24,25)/b23-20-.
What are the key properties of 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol?
7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol has a molecular weight of 392.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol is sourced from PubChem (CID 163916981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).