N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C20H25N3O6 — CID 3281352

IUPACN-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)OC2OC(C(=O)NCc3nc4ccccc4[nH]3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C20H25N3O6/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-9-12-22-10-7-5-6-8-11(10)23-12/h5-8,13-16,18H,9H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyYMGMIDBXRPTUNO-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.58
Rot. Bonds3

About N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 3281352) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID3281352
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)OC2OC(C(=O)NCc3nc4ccccc4[nH]3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C20H25N3O6/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-9-12-22-10-7-5-6-8-11(10)23-12/h5-8,13-16,18H,9H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyYMGMIDBXRPTUNO-UHFFFAOYSA-N
XLogP1.58
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 3281352) is N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)OC2OC(C(=O)NCc3nc4ccccc4[nH]3)C3OC(C)(C)OC3C2O1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is YMGMIDBXRPTUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-9-12-22-10-7-5-6-8-11(10)23-12/h5-8,13-16,18H,9H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 3281352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).