[4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone

C40H68N6O — CID 134339643

IUPAC[4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone
SMILESC[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)CCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1
InChIInChI=1S/C40H68N6O/c1-31(27-42-38(5,6)7)45-28-35(41-30-45)33-14-12-32(13-15-33)26-39(8,9)18-19-40(10,11)46-24-22-44(23-25-46)36(47)34-16-20-43(21-17-34)29-37(2,3)4/h12-15,28,30-31,34,42H,16-27,29H2,1-11H3/t31-/m1/s1
InChIKeySENKCEVLFUJBHW-WJOKGBTCSA-N
MW649.03 g/mol
LogP7.53
Rot. Bonds12

About [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone

[4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone (PubChem CID 134339643) has the molecular formula C40H68N6O and a molecular weight of 649.03 g/mol. Its IUPAC name is [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone
PubChem CID134339643
Molecular FormulaC40H68N6O
Molecular Weight649.03 g/mol
Exact Mass648.55
IUPAC Name[4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone
SMILESC[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)CCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1
InChIInChI=1S/C40H68N6O/c1-31(27-42-38(5,6)7)45-28-35(41-30-45)33-14-12-32(13-15-33)26-39(8,9)18-19-40(10,11)46-24-22-44(23-25-46)36(47)34-16-20-43(21-17-34)29-37(2,3)4/h12-15,28,30-31,34,42H,16-27,29H2,1-11H3/t31-/m1/s1
InChIKeySENKCEVLFUJBHW-WJOKGBTCSA-N
XLogP7.53
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.03
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone (CID 134339643) is [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone is C[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CC(C)(C)CCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1.
What is the InChIKey of [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
The InChIKey is SENKCEVLFUJBHW-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H68N6O/c1-31(27-42-38(5,6)7)45-28-35(41-30-45)33-14-12-32(13-15-33)26-39(8,9)18-19-40(10,11)46-24-22-44(23-25-46)36(47)34-16-20-43(21-17-34)29-37(2,3)4/h12-15,28,30-31,34,42H,16-27,29H2,1-11H3/t31-/m1/s1.
What are the key properties of [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
[4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone has a molecular weight of 649.03 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2,5,5-trimethylhexan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone is sourced from PubChem (CID 134339643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).