2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine

C53H96N6O3 — CID 146339949

IUPAC2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine
SMILESCC(C)(C)CN1CCC(OC2CC(NC(C)(C)CCC(C)(C)CN3CCC(OC4CC(NC(C)(C)CCC(C)(C)NC5CC(Oc6cc(C(C)(C)C)ccn6)C5)C4)CC3)C2)CC1
InChIInChI=1S/C53H96N6O3/c1-48(2,3)36-58-25-16-42(17-26-58)60-44-30-39(31-44)55-51(9,10)21-20-50(7,8)37-59-27-18-43(19-28-59)61-45-32-40(33-45)56-52(11,12)22-23-53(13,14)57-41-34-46(35-41)62-47-29-38(15-24-54-47)49(4,5)6/h15,24,29,39-46,55-57H,16-23,25-28,30-37H2,1-14H3
InChIKeyPFVVOGIYYFCBJZ-UHFFFAOYSA-N
MW865.39 g/mol
LogP10.05
Rot. Bonds21

About 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine

2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine (PubChem CID 146339949) has the molecular formula C53H96N6O3 and a molecular weight of 865.39 g/mol. Its IUPAC name is 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine.

Molecular Properties

Compound Name2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine
PubChem CID146339949
Molecular FormulaC53H96N6O3
Molecular Weight865.39 g/mol
Exact Mass864.75
IUPAC Name2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine
SMILESCC(C)(C)CN1CCC(OC2CC(NC(C)(C)CCC(C)(C)CN3CCC(OC4CC(NC(C)(C)CCC(C)(C)NC5CC(Oc6cc(C(C)(C)C)ccn6)C5)C4)CC3)C2)CC1
InChIInChI=1S/C53H96N6O3/c1-48(2,3)36-58-25-16-42(17-26-58)60-44-30-39(31-44)55-51(9,10)21-20-50(7,8)37-59-27-18-43(19-28-59)61-45-32-40(33-45)56-52(11,12)22-23-53(13,14)57-41-34-46(35-41)62-47-29-38(15-24-54-47)49(4,5)6/h15,24,29,39-46,55-57H,16-23,25-28,30-37H2,1-14H3
InChIKeyPFVVOGIYYFCBJZ-UHFFFAOYSA-N
XLogP10.05
TPSA83.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.39
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine?
The IUPAC name of 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine (CID 146339949) is 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine.
What is the SMILES notation for 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine?
The canonical SMILES for 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine is CC(C)(C)CN1CCC(OC2CC(NC(C)(C)CCC(C)(C)CN3CCC(OC4CC(NC(C)(C)CCC(C)(C)NC5CC(Oc6cc(C(C)(C)C)ccn6)C5)C4)CC3)C2)CC1.
What is the InChIKey of 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine?
The InChIKey is PFVVOGIYYFCBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H96N6O3/c1-48(2,3)36-58-25-16-42(17-26-58)60-44-30-39(31-44)55-51(9,10)21-20-50(7,8)37-59-27-18-43(19-28-59)61-45-32-40(33-45)56-52(11,12)22-23-53(13,14)57-41-34-46(35-41)62-47-29-38(15-24-54-47)49(4,5)6/h15,24,29,39-46,55-57H,16-23,25-28,30-37H2,1-14H3.
What are the key properties of 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine?
2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine has a molecular weight of 865.39 g/mol, XLogP of 10.05, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]-5-N-[3-[1-[5-[[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxycyclobutyl]amino]-2,2,5-trimethylhexyl]piperidin-4-yl]oxycyclobutyl]-2,5-dimethylhexane-2,5-diamine is sourced from PubChem (CID 146339949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).