1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine

C64H102N6O2 — CID 139475382

IUPAC1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine
SMILESCC(C)(C)OC1CCN(CCOc2ccc(C(C)(C)CCC(C)(C)c3ccc(C4CCN(C5CN(C(C)(C)CCC(C)(C)c6ccc(N7CCN(C8CN(C(C)(C)C)C8)CC7)cc6)C5)CC4)cc3)cc2)CC1
InChIInChI=1S/C64H102N6O2/c1-59(2,3)69-45-55(46-69)68-41-39-67(40-42-68)54-23-19-52(20-24-54)63(11,12)33-34-64(13,14)70-47-56(48-70)66-37-27-50(28-38-66)49-15-17-51(18-16-49)61(7,8)31-32-62(9,10)53-21-25-57(26-22-53)71-44-43-65-35-29-58(30-36-65)72-60(4,5)6/h15-26,50,55-56,58H,27-48H2,1-14H3
InChIKeyHRCVFWWXJBSCEW-UHFFFAOYSA-N
MW987.56 g/mol
LogP12.39
Rot. Bonds19

About 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine

1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine (PubChem CID 139475382) has the molecular formula C64H102N6O2 and a molecular weight of 987.56 g/mol. Its IUPAC name is 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine.

Molecular Properties

Compound Name1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine
PubChem CID139475382
Molecular FormulaC64H102N6O2
Molecular Weight987.56 g/mol
Exact Mass986.81
IUPAC Name1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine
SMILESCC(C)(C)OC1CCN(CCOc2ccc(C(C)(C)CCC(C)(C)c3ccc(C4CCN(C5CN(C(C)(C)CCC(C)(C)c6ccc(N7CCN(C8CN(C(C)(C)C)C8)CC7)cc6)C5)CC4)cc3)cc2)CC1
InChIInChI=1S/C64H102N6O2/c1-59(2,3)69-45-55(46-69)68-41-39-67(40-42-68)54-23-19-52(20-24-54)63(11,12)33-34-64(13,14)70-47-56(48-70)66-37-27-50(28-38-66)49-15-17-51(18-16-49)61(7,8)31-32-62(9,10)53-21-25-57(26-22-53)71-44-43-65-35-29-58(30-36-65)72-60(4,5)6/h15-26,50,55-56,58H,27-48H2,1-14H3
InChIKeyHRCVFWWXJBSCEW-UHFFFAOYSA-N
XLogP12.39
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.56
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
The IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine (CID 139475382) is 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine.
What is the SMILES notation for 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
The canonical SMILES for 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine is CC(C)(C)OC1CCN(CCOc2ccc(C(C)(C)CCC(C)(C)c3ccc(C4CCN(C5CN(C(C)(C)CCC(C)(C)c6ccc(N7CCN(C8CN(C(C)(C)C)C8)CC7)cc6)C5)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
The InChIKey is HRCVFWWXJBSCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H102N6O2/c1-59(2,3)69-45-55(46-69)68-41-39-67(40-42-68)54-23-19-52(20-24-54)63(11,12)33-34-64(13,14)70-47-56(48-70)66-37-27-50(28-38-66)49-15-17-51(18-16-49)61(7,8)31-32-62(9,10)53-21-25-57(26-22-53)71-44-43-65-35-29-58(30-36-65)72-60(4,5)6/h15-26,50,55-56,58H,27-48H2,1-14H3.
What are the key properties of 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine has a molecular weight of 987.56 g/mol, XLogP of 12.39, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylazetidin-3-yl)-4-[4-[5-[3-[4-[4-[2,5-dimethyl-5-[4-[2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine is sourced from PubChem (CID 139475382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).