(3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

C22H27N3O — CID 46907038

IUPAC(3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
SMILESCOc1ccc([C@H]2CN3C(=NC[C@@H]3C)N2CCCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O/c1-17-15-23-22-24(14-6-9-18-7-4-3-5-8-18)21(16-25(17)22)19-10-12-20(26-2)13-11-19/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3/t17-,21+/m0/s1
InChIKeyCUHYETJRLNATCY-LAUBAEHRSA-N
MW349.48 g/mol
LogP3.74
Rot. Bonds6

About (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

(3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole (PubChem CID 46907038) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole.

Molecular Properties

Compound Name(3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
PubChem CID46907038
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
SMILESCOc1ccc([C@H]2CN3C(=NC[C@@H]3C)N2CCCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O/c1-17-15-23-22-24(14-6-9-18-7-4-3-5-8-18)21(16-25(17)22)19-10-12-20(26-2)13-11-19/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3/t17-,21+/m0/s1
InChIKeyCUHYETJRLNATCY-LAUBAEHRSA-N
XLogP3.74
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The IUPAC name of (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole (CID 46907038) is (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole.
What is the SMILES notation for (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The canonical SMILES for (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole is COc1ccc([C@H]2CN3C(=NC[C@@H]3C)N2CCCc2ccccc2)cc1.
What is the InChIKey of (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The InChIKey is CUHYETJRLNATCY-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17-15-23-22-24(14-6-9-18-7-4-3-5-8-18)21(16-25(17)22)19-10-12-20(26-2)13-11-19/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
(3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole has a molecular weight of 349.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(4-methoxyphenyl)-3-methyl-7-(3-phenylpropyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole is sourced from PubChem (CID 46907038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).