1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C34H44N8O2 — CID 102227069

IUPAC1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESOC(CN1CCN(CC(O)CN(Cc2ccccn2)Cc2ccccn2)CC1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C34H44N8O2/c43-33(27-41(21-29-9-1-5-13-35-29)22-30-10-2-6-14-36-30)25-39-17-19-40(20-18-39)26-34(44)28-42(23-31-11-3-7-15-37-31)24-32-12-4-8-16-38-32/h1-16,33-34,43-44H,17-28H2
InChIKeyMEAWUEABJZCUDF-UHFFFAOYSA-N
MW596.78 g/mol
LogP2.31
Rot. Bonds16

About 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 102227069) has the molecular formula C34H44N8O2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID102227069
Molecular FormulaC34H44N8O2
Molecular Weight596.78 g/mol
Exact Mass596.36
IUPAC Name1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESOC(CN1CCN(CC(O)CN(Cc2ccccn2)Cc2ccccn2)CC1)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C34H44N8O2/c43-33(27-41(21-29-9-1-5-13-35-29)22-30-10-2-6-14-36-30)25-39-17-19-40(20-18-39)26-34(44)28-42(23-31-11-3-7-15-37-31)24-32-12-4-8-16-38-32/h1-16,33-34,43-44H,17-28H2
InChIKeyMEAWUEABJZCUDF-UHFFFAOYSA-N
XLogP2.31
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
3-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropoxy]propane-1,2-diol
CID 132519367
1-[bis(pyridin-2-ylmethyl)amino]-3-[(6-tert-butyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]propan-2-ol
CID 138529927
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[ethyl(pyridin-2-ylmethyl)amino]propan-2-ol
CID 78998409
1-[1-azacyclohepta-1,3,5,6-tetraen-2-ylmethyl(pyridin-2-ylmethyl)amino]-3-[bis(pyridin-2-ylmethyl)amino]propan-2-ol
CID 163747315
1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanol
CID 141230440
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpyridine-2-carboxamide
CID 111695265
1-propan-2-yloxy-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 56723815
(2R)-1-N,1-N-bis(pyridin-2-ylmethyl)butane-1,2-diamine
CID 102044881
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45200927

Frequently Asked Questions

What is the IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 102227069) is 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is OC(CN1CCN(CC(O)CN(Cc2ccccn2)Cc2ccccn2)CC1)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is MEAWUEABJZCUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O2/c43-33(27-41(21-29-9-1-5-13-35-29)22-30-10-2-6-14-36-30)25-39-17-19-40(20-18-39)26-34(44)28-42(23-31-11-3-7-15-37-31)24-32-12-4-8-16-38-32/h1-16,33-34,43-44H,17-28H2.
What are the key properties of 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 596.78 g/mol, XLogP of 2.31, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(pyridin-2-ylmethyl)amino]-3-[4-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 102227069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).