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

C43H71N5O2 — CID 135179473

IUPAC1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine
SMILESCC(C)(C)OCCN1CCN(CCOc2ccc(C(C)(C)CCC(C)(C)c3ccc(N4CCN(C5CN(C(C)(C)C)C5)CC4)cc3)cc2)CC1
InChIInChI=1S/C43H71N5O2/c1-40(2,3)48-33-38(34-48)47-27-25-46(26-28-47)37-15-11-35(12-16-37)42(7,8)19-20-43(9,10)36-13-17-39(18-14-36)49-31-29-44-21-23-45(24-22-44)30-32-50-41(4,5)6/h11-18,38H,19-34H2,1-10H3
InChIKeySWYZECZZVADTCQ-UHFFFAOYSA-N
MW690.07 g/mol
LogP7.14
Rot. Bonds14

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

1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine (PubChem CID 135179473) has the molecular formula C43H71N5O2 and a molecular weight of 690.07 g/mol. Its IUPAC name is 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine.

Molecular Properties

Compound Name1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine
PubChem CID135179473
Molecular FormulaC43H71N5O2
Molecular Weight690.07 g/mol
Exact Mass689.56
IUPAC Name1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine
SMILESCC(C)(C)OCCN1CCN(CCOc2ccc(C(C)(C)CCC(C)(C)c3ccc(N4CCN(C5CN(C(C)(C)C)C5)CC4)cc3)cc2)CC1
InChIInChI=1S/C43H71N5O2/c1-40(2,3)48-33-38(34-48)47-27-25-46(26-28-47)37-15-11-35(12-16-37)42(7,8)19-20-43(9,10)36-13-17-39(18-14-36)49-31-29-44-21-23-45(24-22-44)30-32-50-41(4,5)6/h11-18,38H,19-34H2,1-10H3
InChIKeySWYZECZZVADTCQ-UHFFFAOYSA-N
XLogP7.14
TPSA34.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.07
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine?
The IUPAC name of 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine (CID 135179473) is 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine.
What is the SMILES notation for 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine?
The canonical SMILES for 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine is CC(C)(C)OCCN1CCN(CCOc2ccc(C(C)(C)CCC(C)(C)c3ccc(N4CCN(C5CN(C(C)(C)C)C5)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine?
The InChIKey is SWYZECZZVADTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71N5O2/c1-40(2,3)48-33-38(34-48)47-27-25-46(26-28-47)37-15-11-35(12-16-37)42(7,8)19-20-43(9,10)36-13-17-39(18-14-36)49-31-29-44-21-23-45(24-22-44)30-32-50-41(4,5)6/h11-18,38H,19-34H2,1-10H3.
What are the key properties of 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine?
1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine has a molecular weight of 690.07 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylazetidin-3-yl)-4-[4-[2,5-dimethyl-5-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]ethoxy]phenyl]hexan-2-yl]phenyl]piperazine is sourced from PubChem (CID 135179473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).