(2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one

C22H34N4O6 — CID 6558459

IUPAC(2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C2CCCCC2)[C@H]2O[C@H]([C@@H]3O[C@@H]4[C@H](O3)N(C)C(=O)N4C3CCCCC3)O[C@H]21
InChIInChI=1S/C22H34N4O6/c1-23-15-17(25(21(23)27)13-9-5-3-6-10-13)31-19(29-15)20-30-16-18(32-20)26(22(28)24(16)2)14-11-7-4-8-12-14/h13-20H,3-12H2,1-2H3/t15-,16+,17+,18-,19-,20+
InChIKeyMGAMHFAZKYARCL-XAWFRAJHSA-N
MW450.54 g/mol
LogP2.44
Rot. Bonds3

About (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one

(2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one (PubChem CID 6558459) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name(2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one
PubChem CID6558459
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Name(2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C2CCCCC2)[C@H]2O[C@H]([C@@H]3O[C@@H]4[C@H](O3)N(C)C(=O)N4C3CCCCC3)O[C@H]21
InChIInChI=1S/C22H34N4O6/c1-23-15-17(25(21(23)27)13-9-5-3-6-10-13)31-19(29-15)20-30-16-18(32-20)26(22(28)24(16)2)14-11-7-4-8-12-14/h13-20H,3-12H2,1-2H3/t15-,16+,17+,18-,19-,20+
InChIKeyMGAMHFAZKYARCL-XAWFRAJHSA-N
XLogP2.44
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
The IUPAC name of (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one (CID 6558459) is (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one.
What is the SMILES notation for (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
The canonical SMILES for (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one is CN1C(=O)N(C2CCCCC2)[C@H]2O[C@H]([C@@H]3O[C@@H]4[C@H](O3)N(C)C(=O)N4C3CCCCC3)O[C@H]21.
What is the InChIKey of (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
The InChIKey is MGAMHFAZKYARCL-XAWFRAJHSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-23-15-17(25(21(23)27)13-9-5-3-6-10-13)31-19(29-15)20-30-16-18(32-20)26(22(28)24(16)2)14-11-7-4-8-12-14/h13-20H,3-12H2,1-2H3/t15-,16+,17+,18-,19-,20+.
What are the key properties of (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
(2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one has a molecular weight of 450.54 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aS)-2-[(2R,3aS,6aR)-4-cyclohexyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-cyclohexyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one is sourced from PubChem (CID 6558459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).