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

C11H16N6O3 — CID 714782

IUPAC2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide
SMILESO=C(CN1C(=O)N[C@H]2NC(=O)N[C@H]21)NN=C1CCCC1
InChIInChI=1S/C11H16N6O3/c18-7(16-15-6-3-1-2-4-6)5-17-9-8(13-11(17)20)12-10(19)14-9/h8-9H,1-5H2,(H,13,20)(H,16,18)(H2,12,14,19)/t8-,9+/m1/s1
InChIKeySXMJFSDBPHOMPK-BDAKNGLRSA-N
MW280.29 g/mol
LogP-0.98
Rot. Bonds3

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

2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide (PubChem CID 714782) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide
PubChem CID714782
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide
SMILESO=C(CN1C(=O)N[C@H]2NC(=O)N[C@H]21)NN=C1CCCC1
InChIInChI=1S/C11H16N6O3/c18-7(16-15-6-3-1-2-4-6)5-17-9-8(13-11(17)20)12-10(19)14-9/h8-9H,1-5H2,(H,13,20)(H,16,18)(H2,12,14,19)/t8-,9+/m1/s1
InChIKeySXMJFSDBPHOMPK-BDAKNGLRSA-N
XLogP-0.98
TPSA114.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetyl]amino]acetic acid
CID 7021952
2-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]acetate
CID 7071328
2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(2S)-butan-2-yl]acetamide
CID 5439337
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135548514
N-(cyclohexylideneamino)-2-morpholin-4-ylacetamide
CID 2854785
N,N'-bis(cyclohexylideneamino)heptanediamide
CID 4048049
N-(cyclopentylideneamino)-3-methylbutanamide
CID 5165993
4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 6948548
N-(cycloheptylideneamino)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 4854182
N-(cycloheptylideneamino)pentanamide
CID 3533607
N-(cyclododecylideneamino)-2-piperidin-1-ium-1-ylacetamide
CID 6945486
N-(cyclohexylideneamino)-3-methoxypropanamide
CID 123501160

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide?
The IUPAC name of 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide (CID 714782) is 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide.
What is the SMILES notation for 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide?
The canonical SMILES for 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide is O=C(CN1C(=O)N[C@H]2NC(=O)N[C@H]21)NN=C1CCCC1.
What is the InChIKey of 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide?
The InChIKey is SXMJFSDBPHOMPK-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16N6O3/c18-7(16-15-6-3-1-2-4-6)5-17-9-8(13-11(17)20)12-10(19)14-9/h8-9H,1-5H2,(H,13,20)(H,16,18)(H2,12,14,19)/t8-,9+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide?
2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide has a molecular weight of 280.29 g/mol, XLogP of -0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-(cyclopentylideneamino)acetamide is sourced from PubChem (CID 714782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).