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

C24H33N3O3 — CID 125013307

IUPACN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc5c(cc4C)n(C)c(=O)n5C)OCC[C@@]31C2
InChIInChI=1S/C24H33N3O3/c1-13-9-18-19(27(6)22(29)26(18)5)11-16(13)20-17-10-15-12-24(17,7-8-30-20)21(23(15,3)4)25-14(2)28/h9,11,15,17,20-21H,7-8,10,12H2,1-6H3,(H,25,28)/t15-,17-,20-,21+,24-/m1/s1
InChIKeyWEISJIKKEKUHQV-KCYCFVLESA-N
MW411.55 g/mol
LogP3.20
Rot. Bonds2

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

N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 125013307) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID125013307
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC NameN-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc5c(cc4C)n(C)c(=O)n5C)OCC[C@@]31C2
InChIInChI=1S/C24H33N3O3/c1-13-9-18-19(27(6)22(29)26(18)5)11-16(13)20-17-10-15-12-24(17,7-8-30-20)21(23(15,3)4)25-14(2)28/h9,11,15,17,20-21H,7-8,10,12H2,1-6H3,(H,25,28)/t15-,17-,20-,21+,24-/m1/s1
InChIKeyWEISJIKKEKUHQV-KCYCFVLESA-N
XLogP3.20
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 125013307) is N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc5c(cc4C)n(C)c(=O)n5C)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is WEISJIKKEKUHQV-KCYCFVLESA-N. The full InChI is InChI=1S/C24H33N3O3/c1-13-9-18-19(27(6)22(29)26(18)5)11-16(13)20-17-10-15-12-24(17,7-8-30-20)21(23(15,3)4)25-14(2)28/h9,11,15,17,20-21H,7-8,10,12H2,1-6H3,(H,25,28)/t15-,17-,20-,21+,24-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(1S,5S,6S,8R,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 3.20, 2 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,10S)-9,9-dimethyl-5-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 125013307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).