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

C23H35N3O — CID 10893958

IUPAC(3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
SMILESCOc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIInChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/t18-,21-/m0/s1
InChIKeyJWOBTRFVBVCZKU-RXVVDRJESA-N
MW369.55 g/mol
LogP4.34
Rot. Bonds7

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

(3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole (PubChem CID 10893958) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole.

Molecular Properties

Compound Name(3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
PubChem CID10893958
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name(3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
SMILESCOc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIInChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/t18-,21-/m0/s1
InChIKeyJWOBTRFVBVCZKU-RXVVDRJESA-N
XLogP4.34
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The IUPAC name of (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole (CID 10893958) is (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole.
What is the SMILES notation for (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The canonical SMILES for (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole is COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1.
What is the InChIKey of (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
The InChIKey is JWOBTRFVBVCZKU-RXVVDRJESA-N. The full InChI is InChI=1S/C23H35N3O/c1-18-16-24-23-25(14-6-9-19-7-4-3-5-8-19)21(17-26(18)23)15-20-10-12-22(27-2)13-11-20/h10-13,18-19,21H,3-9,14-17H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole?
(3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole has a molecular weight of 369.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole is sourced from PubChem (CID 10893958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).