(3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C14H18IN3O — CID 129387904

IUPAC(3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCCN1C(=O)N(c2ccc(I)cn2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18IN3O/c1-2-17-11-5-3-4-6-12(11)18(14(17)19)13-8-7-10(15)9-16-13/h7-9,11-12H,2-6H2,1H3/t11-,12+/m1/s1
InChIKeyMYHVCYBCKJDBLS-NEPJUHHUSA-N
MW371.22 g/mol
LogP3.26
Rot. Bonds2

About (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

(3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 129387904) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID129387904
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC Name(3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCCN1C(=O)N(c2ccc(I)cn2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18IN3O/c1-2-17-11-5-3-4-6-12(11)18(14(17)19)13-8-7-10(15)9-16-13/h7-9,11-12H,2-6H2,1H3/t11-,12+/m1/s1
InChIKeyMYHVCYBCKJDBLS-NEPJUHHUSA-N
XLogP3.26
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 129388289
5-ethyl-2-(5-iodo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512713
5-hydroxy-1-(5-iodo-2-pyridinyl)-4,4-dimethylpyrrolidin-2-one
CID 58464056
7-(5-iodo-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 11335567
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464032
1-methyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 67436711
3,3-diethyl-1-(5-iodo-2-pyridinyl)pyrrolidine-2,5-dione
CID 65100869
1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464044
[1-(5-iodo-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 68796392
5-iodo-2-piperidin-1-ylpyridine
CID 44721358
(3aR,6aS)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 58464137
(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
CID 58464073

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 129387904) is (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CCN1C(=O)N(c2ccc(I)cn2)[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is MYHVCYBCKJDBLS-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18IN3O/c1-2-17-11-5-3-4-6-12(11)18(14(17)19)13-8-7-10(15)9-16-13/h7-9,11-12H,2-6H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
(3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 371.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-ethyl-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 129387904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).