(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride

C30H48Cl4N6 — CID 140664413

IUPAC(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride
SMILESCC(C)(C)[C@H](N)c1ncc(-c2ccc(C34CCC(c5cnc([C@@H](N)C(C)(C)C)[nH]5)(CC3)CC4)cc2)[nH]1.Cl.Cl.Cl.Cl
InChIInChI=1S/C30H44N6.4ClH/c1-27(2,3)23(31)25-33-17-21(35-25)19-7-9-20(10-8-19)29-11-14-30(15-12-29,16-13-29)22-18-34-26(36-22)24(32)28(4,5)6;;;;/h7-10,17-18,23-24H,11-16,31-32H2,1-6H3,(H,33,35)(H,34,36);4*1H/t23-,24-,29?,30?;;;;/m1..../s1
InChIKeyAKHZZGKZBNRAGD-TZNKGIIISA-N
MW634.57 g/mol
LogP8.12
Rot. Bonds5

About (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride

(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride (PubChem CID 140664413) has the molecular formula C30H48Cl4N6 and a molecular weight of 634.57 g/mol. Its IUPAC name is (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride.

Molecular Properties

Compound Name(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride
PubChem CID140664413
Molecular FormulaC30H48Cl4N6
Molecular Weight634.57 g/mol
Exact Mass632.27
IUPAC Name(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride
SMILESCC(C)(C)[C@H](N)c1ncc(-c2ccc(C34CCC(c5cnc([C@@H](N)C(C)(C)C)[nH]5)(CC3)CC4)cc2)[nH]1.Cl.Cl.Cl.Cl
InChIInChI=1S/C30H44N6.4ClH/c1-27(2,3)23(31)25-33-17-21(35-25)19-7-9-20(10-8-19)29-11-14-30(15-12-29,16-13-29)22-18-34-26(36-22)24(32)28(4,5)6;;;;/h7-10,17-18,23-24H,11-16,31-32H2,1-6H3,(H,33,35)(H,34,36);4*1H/t23-,24-,29?,30?;;;;/m1..../s1
InChIKeyAKHZZGKZBNRAGD-TZNKGIIISA-N
XLogP8.12
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride?
The IUPAC name of (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride (CID 140664413) is (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride.
What is the SMILES notation for (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride?
The canonical SMILES for (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride is CC(C)(C)[C@H](N)c1ncc(-c2ccc(C34CCC(c5cnc([C@@H](N)C(C)(C)C)[nH]5)(CC3)CC4)cc2)[nH]1.Cl.Cl.Cl.Cl.
What is the InChIKey of (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride?
The InChIKey is AKHZZGKZBNRAGD-TZNKGIIISA-N. The full InChI is InChI=1S/C30H44N6.4ClH/c1-27(2,3)23(31)25-33-17-21(35-25)19-7-9-20(10-8-19)29-11-14-30(15-12-29,16-13-29)22-18-34-26(36-22)24(32)28(4,5)6;;;;/h7-10,17-18,23-24H,11-16,31-32H2,1-6H3,(H,33,35)(H,34,36);4*1H/t23-,24-,29?,30?;;;;/m1..../s1.
What are the key properties of (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride?
(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride has a molecular weight of 634.57 g/mol, XLogP of 8.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropan-1-amine;tetrahydrochloride is sourced from PubChem (CID 140664413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).