N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C26H37N3O3 — CID 124998116

IUPACN-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)n(CC)c(=O)n5CC)OCC[C@@]31C2
InChIInChI=1S/C26H37N3O3/c1-6-21(30)27-23-25(4,5)17-14-18-22(32-12-11-26(18,23)15-17)16-9-10-19-20(13-16)29(8-3)24(31)28(19)7-2/h9-10,13,17-18,22-23H,6-8,11-12,14-15H2,1-5H3,(H,27,30)/t17-,18-,22-,23-,26-/m1/s1
InChIKeyRFIUAJCGNUMPPS-OTZHNBOCSA-N
MW439.60 g/mol
LogP4.25
Rot. Bonds5

About N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 124998116) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID124998116
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC NameN-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)n(CC)c(=O)n5CC)OCC[C@@]31C2
InChIInChI=1S/C26H37N3O3/c1-6-21(30)27-23-25(4,5)17-14-18-22(32-12-11-26(18,23)15-17)16-9-10-19-20(13-16)29(8-3)24(31)28(19)7-2/h9-10,13,17-18,22-23H,6-8,11-12,14-15H2,1-5H3,(H,27,30)/t17-,18-,22-,23-,26-/m1/s1
InChIKeyRFIUAJCGNUMPPS-OTZHNBOCSA-N
XLogP4.25
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 124998116) is N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc5c(c4)n(CC)c(=O)n5CC)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is RFIUAJCGNUMPPS-OTZHNBOCSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-6-21(30)27-23-25(4,5)17-14-18-22(32-12-11-26(18,23)15-17)16-9-10-19-20(13-16)29(8-3)24(31)28(19)7-2/h9-10,13,17-18,22-23H,6-8,11-12,14-15H2,1-5H3,(H,27,30)/t17-,18-,22-,23-,26-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 439.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10R)-5-(1,3-diethyl-2-oxobenzimidazol-5-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 124998116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).