[1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone

C37H62N6O — CID 135279127

IUPAC[1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone
SMILESCNC[C@@H](C)n1cnc(-c2ccc(CC(C)(C)CCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1
InChIInChI=1S/C37H62N6O/c1-29(25-38-9)42-26-33(39-28-42)31-12-10-30(11-13-31)24-36(5,6)16-17-37(7,8)43-22-20-41(21-23-43)34(44)32-14-18-40(19-15-32)27-35(2,3)4/h10-13,26,28-29,32,38H,14-25,27H2,1-9H3/t29-/m1/s1
InChIKeyJUEKEEVAJUFESH-GDLZYMKVSA-N
MW606.94 g/mol
LogP6.36
Rot. Bonds12

About [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone

[1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone (PubChem CID 135279127) has the molecular formula C37H62N6O and a molecular weight of 606.94 g/mol. Its IUPAC name is [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone
PubChem CID135279127
Molecular FormulaC37H62N6O
Molecular Weight606.94 g/mol
Exact Mass606.50
IUPAC Name[1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone
SMILESCNC[C@@H](C)n1cnc(-c2ccc(CC(C)(C)CCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1
InChIInChI=1S/C37H62N6O/c1-29(25-38-9)42-26-33(39-28-42)31-12-10-30(11-13-31)24-36(5,6)16-17-37(7,8)43-22-20-41(21-23-43)34(44)32-14-18-40(19-15-32)27-35(2,3)4/h10-13,26,28-29,32,38H,14-25,27H2,1-9H3/t29-/m1/s1
InChIKeyJUEKEEVAJUFESH-GDLZYMKVSA-N
XLogP6.36
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone (CID 135279127) is [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone is CNC[C@@H](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 [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone?
The InChIKey is JUEKEEVAJUFESH-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H62N6O/c1-29(25-38-9)42-26-33(39-28-42)31-12-10-30(11-13-31)24-36(5,6)16-17-37(7,8)43-22-20-41(21-23-43)34(44)32-14-18-40(19-15-32)27-35(2,3)4/h10-13,26,28-29,32,38H,14-25,27H2,1-9H3/t29-/m1/s1.
What are the key properties of [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone?
[1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone has a molecular weight of 606.94 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropyl)piperidin-4-yl]-[4-[2,5,5-trimethyl-6-[4-[1-[(2R)-1-(methylamino)propan-2-yl]imidazol-4-yl]phenyl]hexan-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 135279127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).