[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H25N3O4 — CID 51595808

IUPAC[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C(c3cccnc3)=N[C@H]3CCCC[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C22H25N3O4/c1-27-18-11-15(12-19(28-2)20(18)29-3)22(26)25-17-9-5-4-8-16(17)24-21(25)14-7-6-10-23-13-14/h6-7,10-13,16-17H,4-5,8-9H2,1-3H3/t16-,17-/m0/s1
InChIKeyMFQXATZOALXCAD-IRXDYDNUSA-N
MW395.46 g/mol
LogP3.32
Rot. Bonds5

About [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 51595808) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID51595808
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C(c3cccnc3)=N[C@H]3CCCC[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C22H25N3O4/c1-27-18-11-15(12-19(28-2)20(18)29-3)22(26)25-17-9-5-4-8-16(17)24-21(25)14-7-6-10-23-13-14/h6-7,10-13,16-17H,4-5,8-9H2,1-3H3/t16-,17-/m0/s1
InChIKeyMFQXATZOALXCAD-IRXDYDNUSA-N
XLogP3.32
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 51595808) is [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2C(c3cccnc3)=N[C@H]3CCCC[C@@H]32)cc(OC)c1OC.
What is the InChIKey of [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is MFQXATZOALXCAD-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-18-11-15(12-19(28-2)20(18)29-3)22(26)25-17-9-5-4-8-16(17)24-21(25)14-7-6-10-23-13-14/h6-7,10-13,16-17H,4-5,8-9H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 395.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2-pyridin-3-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 51595808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).