(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol

C25H30ClN3O2 — CID 110148176

IUPAC(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol
SMILESCc1nccn1[C@@H]1CCC[C@@H](N(C)Cc2cc(Cl)ccc2OCc2ccccc2)[C@H]1O
InChIInChI=1S/C25H30ClN3O2/c1-18-27-13-14-29(18)23-10-6-9-22(25(23)30)28(2)16-20-15-21(26)11-12-24(20)31-17-19-7-4-3-5-8-19/h3-5,7-8,11-15,22-23,25,30H,6,9-10,16-17H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyGJEAUQGQHBVRGW-VDKIKQQVSA-N
MW439.99 g/mol
LogP5.01
Rot. Bonds7

About (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol

(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol (PubChem CID 110148176) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol
PubChem CID110148176
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol
SMILESCc1nccn1[C@@H]1CCC[C@@H](N(C)Cc2cc(Cl)ccc2OCc2ccccc2)[C@H]1O
InChIInChI=1S/C25H30ClN3O2/c1-18-27-13-14-29(18)23-10-6-9-22(25(23)30)28(2)16-20-15-21(26)11-12-24(20)31-17-19-7-4-3-5-8-19/h3-5,7-8,11-15,22-23,25,30H,6,9-10,16-17H2,1-2H3/t22-,23-,25-/m1/s1
InChIKeyGJEAUQGQHBVRGW-VDKIKQQVSA-N
XLogP5.01
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol?
The IUPAC name of (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol (CID 110148176) is (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol is Cc1nccn1[C@@H]1CCC[C@@H](N(C)Cc2cc(Cl)ccc2OCc2ccccc2)[C@H]1O.
What is the InChIKey of (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol?
The InChIKey is GJEAUQGQHBVRGW-VDKIKQQVSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-18-27-13-14-29(18)23-10-6-9-22(25(23)30)28(2)16-20-15-21(26)11-12-24(20)31-17-19-7-4-3-5-8-19/h3-5,7-8,11-15,22-23,25,30H,6,9-10,16-17H2,1-2H3/t22-,23-,25-/m1/s1.
What are the key properties of (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol?
(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol has a molecular weight of 439.99 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 110148176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).