1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol

C49H94N8O4 — CID 91807131

IUPAC1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol
SMILESOC1CCN(CCC2CCCN(CCCC(CC(CCN3CCNCC3)CN3CCC(O)CC3)(C(CCCN3CCOCC3)CCN3CCCCC3)N3CCOCC3)C2)CC1
InChIInChI=1S/C49H94N8O4/c58-47-12-27-53(28-13-47)24-9-44-7-4-22-55(42-44)23-6-16-49(57-35-39-61-40-36-57,41-45(10-25-54-31-17-50-18-32-54)43-56-29-14-48(59)15-30-56)46(11-26-51-19-2-1-3-20-51)8-5-21-52-33-37-60-38-34-52/h44-48,50,58-59H,1-43H2
InChIKeyBGGCRZQARQUJNA-UHFFFAOYSA-N
MW859.34 g/mol
LogP3.76
Rot. Bonds23

About 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol

1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol (PubChem CID 91807131) has the molecular formula C49H94N8O4 and a molecular weight of 859.34 g/mol. Its IUPAC name is 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol
PubChem CID91807131
Molecular FormulaC49H94N8O4
Molecular Weight859.34 g/mol
Exact Mass858.74
IUPAC Name1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol
SMILESOC1CCN(CCC2CCCN(CCCC(CC(CCN3CCNCC3)CN3CCC(O)CC3)(C(CCCN3CCOCC3)CCN3CCCCC3)N3CCOCC3)C2)CC1
InChIInChI=1S/C49H94N8O4/c58-47-12-27-53(28-13-47)24-9-44-7-4-22-55(42-44)23-6-16-49(57-35-39-61-40-36-57,41-45(10-25-54-31-17-50-18-32-54)43-56-29-14-48(59)15-30-56)46(11-26-51-19-2-1-3-20-51)8-5-21-52-33-37-60-38-34-52/h44-48,50,58-59H,1-43H2
InChIKeyBGGCRZQARQUJNA-UHFFFAOYSA-N
XLogP3.76
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.34
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol (CID 91807131) is 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol is OC1CCN(CCC2CCCN(CCCC(CC(CCN3CCNCC3)CN3CCC(O)CC3)(C(CCCN3CCOCC3)CCN3CCCCC3)N3CCOCC3)C2)CC1.
What is the InChIKey of 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol?
The InChIKey is BGGCRZQARQUJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N8O4/c58-47-12-27-53(28-13-47)24-9-44-7-4-22-55(42-44)23-6-16-49(57-35-39-61-40-36-57,41-45(10-25-54-31-17-50-18-32-54)43-56-29-14-48(59)15-30-56)46(11-26-51-19-2-1-3-20-51)8-5-21-52-33-37-60-38-34-52/h44-48,50,58-59H,1-43H2.
What are the key properties of 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol?
1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol has a molecular weight of 859.34 g/mol, XLogP of 3.76, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]-4-piperazin-1-ylbutyl]-4,8-dimorpholin-4-yl-5-(2-piperidin-1-ylethyl)octyl]piperidin-3-yl]ethyl]piperidin-4-ol is sourced from PubChem (CID 91807131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).