N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide

C25H35N3O2 — CID 171109056

IUPACN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
SMILESCC(C)c1ccc([C@H]2C[C@@](C)(NC(=O)Cn3ccnc3)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1
InChIInChI=1S/C25H35N3O2/c1-17(2)19-6-8-20(9-7-19)23-14-25(4,21-10-5-18(3)13-22(21)30-23)27-24(29)15-28-12-11-26-16-28/h6-9,11-12,16-18,21-23H,5,10,13-15H2,1-4H3,(H,27,29)/t18-,21-,22-,23-,25-/m1/s1
InChIKeyVLNAFLYANVVYKP-BOLWVKMUSA-N
MW409.57 g/mol
LogP4.85
Rot. Bonds5

About N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide

N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide (PubChem CID 171109056) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
PubChem CID171109056
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
SMILESCC(C)c1ccc([C@H]2C[C@@](C)(NC(=O)Cn3ccnc3)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1
InChIInChI=1S/C25H35N3O2/c1-17(2)19-6-8-20(9-7-19)23-14-25(4,21-10-5-18(3)13-22(21)30-23)27-24(29)15-28-12-11-26-16-28/h6-9,11-12,16-18,21-23H,5,10,13-15H2,1-4H3,(H,27,29)/t18-,21-,22-,23-,25-/m1/s1
InChIKeyVLNAFLYANVVYKP-BOLWVKMUSA-N
XLogP4.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide (CID 171109056) is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide is CC(C)c1ccc([C@H]2C[C@@](C)(NC(=O)Cn3ccnc3)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
The InChIKey is VLNAFLYANVVYKP-BOLWVKMUSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-17(2)19-6-8-20(9-7-19)23-14-25(4,21-10-5-18(3)13-22(21)30-23)27-24(29)15-28-12-11-26-16-28/h6-9,11-12,16-18,21-23H,5,10,13-15H2,1-4H3,(H,27,29)/t18-,21-,22-,23-,25-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide has a molecular weight of 409.57 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 171109056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).