2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide

C12H19N5O3 — CID 942724

IUPAC2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide
SMILESO=C(CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)NC1CCCCC1
InChIInChI=1S/C12H19N5O3/c18-8(13-7-4-2-1-3-5-7)6-17-10-9(15-12(17)20)14-11(19)16-10/h7,9-10H,1-6H2,(H,13,18)(H,15,20)(H2,14,16,19)/t9-,10+/m0/s1
InChIKeyZXZXAGIWPBAOER-VHSXEESVSA-N
MW281.32 g/mol
LogP-0.57
Rot. Bonds3

About 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide

2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide (PubChem CID 942724) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide
PubChem CID942724
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide
SMILESO=C(CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)NC1CCCCC1
InChIInChI=1S/C12H19N5O3/c18-8(13-7-4-2-1-3-5-7)6-17-10-9(15-12(17)20)14-11(19)16-10/h7,9-10H,1-6H2,(H,13,18)(H,15,20)(H2,14,16,19)/t9-,10+/m0/s1
InChIKeyZXZXAGIWPBAOER-VHSXEESVSA-N
XLogP-0.57
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide (CID 942724) is 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide is O=C(CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)NC1CCCCC1.
What is the InChIKey of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide?
The InChIKey is ZXZXAGIWPBAOER-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N5O3/c18-8(13-7-4-2-1-3-5-7)6-17-10-9(15-12(17)20)14-11(19)16-10/h7,9-10H,1-6H2,(H,13,18)(H,15,20)(H2,14,16,19)/t9-,10+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide?
2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide has a molecular weight of 281.32 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 942724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).