5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol

C39H48N8O — CID 141385701

IUPAC5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol
SMILESCC1(c2ccccc2)CN(c2ccccn2)C(O)(N2CCCC2)C(c2ccccn2)(N2CCCC2)C1(c1ccccn1)N1CCNCC1
InChIInChI=1S/C39H48N8O/c1-36(32-15-3-2-4-16-32)31-47(35-19-7-10-22-43-35)39(48,46-27-13-14-28-46)38(44-25-11-12-26-44,34-18-6-9-21-42-34)37(36,33-17-5-8-20-41-33)45-29-23-40-24-30-45/h2-10,15-22,40,48H,11-14,23-31H2,1H3
InChIKeyPIUZEAYVSLOGDP-UHFFFAOYSA-N
MW644.87 g/mol
LogP4.18
Rot. Bonds7

About 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol

5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol (PubChem CID 141385701) has the molecular formula C39H48N8O and a molecular weight of 644.87 g/mol. Its IUPAC name is 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol.

Molecular Properties

Compound Name5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol
PubChem CID141385701
Molecular FormulaC39H48N8O
Molecular Weight644.87 g/mol
Exact Mass644.40
IUPAC Name5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol
SMILESCC1(c2ccccc2)CN(c2ccccn2)C(O)(N2CCCC2)C(c2ccccn2)(N2CCCC2)C1(c1ccccn1)N1CCNCC1
InChIInChI=1S/C39H48N8O/c1-36(32-15-3-2-4-16-32)31-47(35-19-7-10-22-43-35)39(48,46-27-13-14-28-46)38(44-25-11-12-26-44,34-18-6-9-21-42-34)37(36,33-17-5-8-20-41-33)45-29-23-40-24-30-45/h2-10,15-22,40,48H,11-14,23-31H2,1H3
InChIKeyPIUZEAYVSLOGDP-UHFFFAOYSA-N
XLogP4.18
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.87
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol?
The IUPAC name of 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol (CID 141385701) is 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol.
What is the SMILES notation for 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol?
The canonical SMILES for 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol is CC1(c2ccccc2)CN(c2ccccn2)C(O)(N2CCCC2)C(c2ccccn2)(N2CCCC2)C1(c1ccccn1)N1CCNCC1.
What is the InChIKey of 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol?
The InChIKey is PIUZEAYVSLOGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N8O/c1-36(32-15-3-2-4-16-32)31-47(35-19-7-10-22-43-35)39(48,46-27-13-14-28-46)38(44-25-11-12-26-44,34-18-6-9-21-42-34)37(36,33-17-5-8-20-41-33)45-29-23-40-24-30-45/h2-10,15-22,40,48H,11-14,23-31H2,1H3.
What are the key properties of 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol?
5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol has a molecular weight of 644.87 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-phenyl-4-piperazin-1-yl-1,3,4-tripyridin-2-yl-2,3-dipyrrolidin-1-ylpiperidin-2-ol is sourced from PubChem (CID 141385701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).