4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one

C12H18N4O2 — CID 43596063

IUPAC4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
SMILESNC1CC[C@@H]2CN(C(=O)c3c[nH]c(=O)[nH]3)C[C@@H]2C1
InChIInChI=1S/C12H18N4O2/c13-9-2-1-7-5-16(6-8(7)3-9)11(17)10-4-14-12(18)15-10/h4,7-9H,1-3,5-6,13H2,(H2,14,15,18)/t7-,8+,9?/m1/s1
InChIKeyJSBYZZNOKKLJTJ-WGTSGOJVSA-N
MW250.30 g/mol
LogP-0.10
Rot. Bonds1

About 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one

4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one (PubChem CID 43596063) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
PubChem CID43596063
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
SMILESNC1CC[C@@H]2CN(C(=O)c3c[nH]c(=O)[nH]3)C[C@@H]2C1
InChIInChI=1S/C12H18N4O2/c13-9-2-1-7-5-16(6-8(7)3-9)11(17)10-4-14-12(18)15-10/h4,7-9H,1-3,5-6,13H2,(H2,14,15,18)/t7-,8+,9?/m1/s1
InChIKeyJSBYZZNOKKLJTJ-WGTSGOJVSA-N
XLogP-0.10
TPSA94.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one with MolForge

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Related Compounds

5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
CID 43596062
6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
CID 43596178
4-(3-Pyrrolidin-2-ylpiperidine-1-carbonyl)-1,3-dihydroimidazol-2-one
CID 54885852
4-(4-Pyrrolidin-2-ylpiperidine-1-carbonyl)-1,3-dihydroimidazol-2-one
CID 63259149
4-(2,3,4,4a,5,6,7,7a-Octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1,3-dihydroimidazol-2-one
CID 102679191
4-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-1,3-dihydroimidazol-2-one
CID 102680221
4-(4-Amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1,3-dihydroimidazol-2-one
CID 104460153
6-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrimidine-2,4-dione
CID 104460205
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-1,3-dihydroimidazol-2-one
CID 113724021
N-(2-amino-1-cyclohexylethyl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 115309261
4-[(3aS,7aR)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one
CID 133657026

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one (CID 43596063) is 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one is NC1CC[C@@H]2CN(C(=O)c3c[nH]c(=O)[nH]3)C[C@@H]2C1.
What is the InChIKey of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one?
The InChIKey is JSBYZZNOKKLJTJ-WGTSGOJVSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-9-2-1-7-5-16(6-8(7)3-9)11(17)10-4-14-12(18)15-10/h4,7-9H,1-3,5-6,13H2,(H2,14,15,18)/t7-,8+,9?/m1/s1.
What are the key properties of 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one?
4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one has a molecular weight of 250.30 g/mol, XLogP of -0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 43596063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).