3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine

C42H54N8 — CID 175322741

IUPAC3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine
SMILESc1ccn(C2CCCN(c3cc(N4CCCC(n5cccc5)C4)c(N4CCCC(n5cccc5)C4)cc3N3CCCC(n4cccc4)C3)C2)c1
InChIInChI=1S/C42H54N8/c1-2-18-43(17-1)35-13-9-25-47(31-35)39-29-41(49-27-11-15-37(33-49)45-21-5-6-22-45)42(50-28-12-16-38(34-50)46-23-7-8-24-46)30-40(39)48-26-10-14-36(32-48)44-19-3-4-20-44/h1-8,17-24,29-30,35-38H,9-16,25-28,31-34H2
InChIKeyPYJRCPDEPFXNCL-UHFFFAOYSA-N
MW670.95 g/mol
LogP8.26
Rot. Bonds8

About 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine

3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine (PubChem CID 175322741) has the molecular formula C42H54N8 and a molecular weight of 670.95 g/mol. Its IUPAC name is 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine.

Molecular Properties

Compound Name3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine
PubChem CID175322741
Molecular FormulaC42H54N8
Molecular Weight670.95 g/mol
Exact Mass670.45
IUPAC Name3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine
SMILESc1ccn(C2CCCN(c3cc(N4CCCC(n5cccc5)C4)c(N4CCCC(n5cccc5)C4)cc3N3CCCC(n4cccc4)C3)C2)c1
InChIInChI=1S/C42H54N8/c1-2-18-43(17-1)35-13-9-25-47(31-35)39-29-41(49-27-11-15-37(33-49)45-21-5-6-22-45)42(50-28-12-16-38(34-50)46-23-7-8-24-46)30-40(39)48-26-10-14-36(32-48)44-19-3-4-20-44/h1-8,17-24,29-30,35-38H,9-16,25-28,31-34H2
InChIKeyPYJRCPDEPFXNCL-UHFFFAOYSA-N
XLogP8.26
TPSA32.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine?
The IUPAC name of 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine (CID 175322741) is 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine.
What is the SMILES notation for 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine?
The canonical SMILES for 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine is c1ccn(C2CCCN(c3cc(N4CCCC(n5cccc5)C4)c(N4CCCC(n5cccc5)C4)cc3N3CCCC(n4cccc4)C3)C2)c1.
What is the InChIKey of 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine?
The InChIKey is PYJRCPDEPFXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8/c1-2-18-43(17-1)35-13-9-25-47(31-35)39-29-41(49-27-11-15-37(33-49)45-21-5-6-22-45)42(50-28-12-16-38(34-50)46-23-7-8-24-46)30-40(39)48-26-10-14-36(32-48)44-19-3-4-20-44/h1-8,17-24,29-30,35-38H,9-16,25-28,31-34H2.
What are the key properties of 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine?
3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine has a molecular weight of 670.95 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-yl-1-[2,4,5-tris(3-pyrrol-1-ylpiperidin-1-yl)phenyl]piperidine is sourced from PubChem (CID 175322741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).