1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol

C62H98N12O8 — CID 59029929

IUPAC1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol
SMILESNCCN1CCN(CC(O)COc2ccc(C(c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)C(c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)cc2)CC1
InChIInChI=1S/C62H98N12O8/c63-17-21-67-25-33-71(34-26-67)41-53(75)45-79-57-9-1-49(2-10-57)61(50-3-11-58(12-4-50)80-46-54(76)42-72-35-27-68(22-18-64)28-36-72)62(51-5-13-59(14-6-51)81-47-55(77)43-73-37-29-69(23-19-65)30-38-73)52-7-15-60(16-8-52)82-48-56(78)44-74-39-31-70(24-20-66)32-40-74/h1-16,53-56,61-62,75-78H,17-48,63-66H2
InChIKeyVNPDNYGWFXLONE-UHFFFAOYSA-N
MW1139.54 g/mol
LogP-0.09
Rot. Bonds33

About 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol

1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol (PubChem CID 59029929) has the molecular formula C62H98N12O8 and a molecular weight of 1139.54 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol
PubChem CID59029929
Molecular FormulaC62H98N12O8
Molecular Weight1139.54 g/mol
Exact Mass1138.76
IUPAC Name1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol
SMILESNCCN1CCN(CC(O)COc2ccc(C(c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)C(c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)cc2)CC1
InChIInChI=1S/C62H98N12O8/c63-17-21-67-25-33-71(34-26-67)41-53(75)45-79-57-9-1-49(2-10-57)61(50-3-11-58(12-4-50)80-46-54(76)42-72-35-27-68(22-18-64)28-36-72)62(51-5-13-59(14-6-51)81-47-55(77)43-73-37-29-69(23-19-65)30-38-73)52-7-15-60(16-8-52)82-48-56(78)44-74-39-31-70(24-20-66)32-40-74/h1-16,53-56,61-62,75-78H,17-48,63-66H2
InChIKeyVNPDNYGWFXLONE-UHFFFAOYSA-N
XLogP-0.09
TPSA247.84 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.54
LogP ≤ 5-0.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol (CID 59029929) is 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol is NCCN1CCN(CC(O)COc2ccc(C(c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)C(c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)c3ccc(OCC(O)CN4CCN(CCN)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol?
The InChIKey is VNPDNYGWFXLONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H98N12O8/c63-17-21-67-25-33-71(34-26-67)41-53(75)45-79-57-9-1-49(2-10-57)61(50-3-11-58(12-4-50)80-46-54(76)42-72-35-27-68(22-18-64)28-36-72)62(51-5-13-59(14-6-51)81-47-55(77)43-73-37-29-69(23-19-65)30-38-73)52-7-15-60(16-8-52)82-48-56(78)44-74-39-31-70(24-20-66)32-40-74/h1-16,53-56,61-62,75-78H,17-48,63-66H2.
What are the key properties of 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol?
1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol has a molecular weight of 1139.54 g/mol, XLogP of -0.09, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)piperazin-1-yl]-3-[4-[1,2,2-tris[4-[3-[4-(2-aminoethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 59029929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).