4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C21H23N3O4 — CID 163046913

IUPAC4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOc1cccc(CNC2C3COC(O3)C(n3cnc4ccccc43)C2O)c1
InChIInChI=1S/C21H23N3O4/c1-26-14-6-4-5-13(9-14)10-22-18-17-11-27-21(28-17)19(20(18)25)24-12-23-15-7-2-3-8-16(15)24/h2-9,12,17-22,25H,10-11H2,1H3
InChIKeyNFJKMRTXNIGUJQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.86
Rot. Bonds5

About 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163046913) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163046913
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOc1cccc(CNC2C3COC(O3)C(n3cnc4ccccc43)C2O)c1
InChIInChI=1S/C21H23N3O4/c1-26-14-6-4-5-13(9-14)10-22-18-17-11-27-21(28-17)19(20(18)25)24-12-23-15-7-2-3-8-16(15)24/h2-9,12,17-22,25H,10-11H2,1H3
InChIKeyNFJKMRTXNIGUJQ-UHFFFAOYSA-N
XLogP1.86
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163046913) is 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is COc1cccc(CNC2C3COC(O3)C(n3cnc4ccccc43)C2O)c1.
What is the InChIKey of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is NFJKMRTXNIGUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-14-6-4-5-13(9-14)10-22-18-17-11-27-21(28-17)19(20(18)25)24-12-23-15-7-2-3-8-16(15)24/h2-9,12,17-22,25H,10-11H2,1H3.
What are the key properties of 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 381.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-2-[(3-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).