1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C38H56N4O4 — CID 155550871

IUPAC1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)COc2ccc(C3(c4ccc(OCC(O)CN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C38H56N4O4/c1-39-11-15-41(16-12-39)24-34(43)26-45-36-7-3-30(4-8-36)38(32-20-28-19-29(22-32)23-33(38)21-28)31-5-9-37(10-6-31)46-27-35(44)25-42-17-13-40(2)14-18-42/h3-10,28-29,32-35,43-44H,11-27H2,1-2H3
InChIKeyFEZHWTLDPRFKCA-UHFFFAOYSA-N
MW632.89 g/mol
LogP3.40
Rot. Bonds12

About 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 155550871) has the molecular formula C38H56N4O4 and a molecular weight of 632.89 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID155550871
Molecular FormulaC38H56N4O4
Molecular Weight632.89 g/mol
Exact Mass632.43
IUPAC Name1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)COc2ccc(C3(c4ccc(OCC(O)CN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C38H56N4O4/c1-39-11-15-41(16-12-39)24-34(43)26-45-36-7-3-30(4-8-36)38(32-20-28-19-29(22-32)23-33(38)21-28)31-5-9-37(10-6-31)46-27-35(44)25-42-17-13-40(2)14-18-42/h3-10,28-29,32-35,43-44H,11-27H2,1-2H3
InChIKeyFEZHWTLDPRFKCA-UHFFFAOYSA-N
XLogP3.40
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.89
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 155550871) is 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)COc2ccc(C3(c4ccc(OCC(O)CN5CCN(C)CC5)cc4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is FEZHWTLDPRFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O4/c1-39-11-15-41(16-12-39)24-34(43)26-45-36-7-3-30(4-8-36)38(32-20-28-19-29(22-32)23-33(38)21-28)31-5-9-37(10-6-31)46-27-35(44)25-42-17-13-40(2)14-18-42/h3-10,28-29,32-35,43-44H,11-27H2,1-2H3.
What are the key properties of 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 632.89 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-adamantyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 155550871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).