3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde

C28H28N2O2 — CID 122385451

IUPAC3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde
SMILESO=Cc1cc(N2CCCCC2)c2ccc3c(C=O)cc(N4CCCCC4)c4ccc1c2c34
InChIInChI=1S/C28H28N2O2/c31-17-19-15-25(29-11-3-1-4-12-29)23-9-7-22-20(18-32)16-26(30-13-5-2-6-14-30)24-10-8-21(19)27(23)28(22)24/h7-10,15-18H,1-6,11-14H2
InChIKeyFEOOUCAHDPHJGK-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.19
Rot. Bonds4

About 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde

3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde (PubChem CID 122385451) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde.

Molecular Properties

Compound Name3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde
PubChem CID122385451
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde
SMILESO=Cc1cc(N2CCCCC2)c2ccc3c(C=O)cc(N4CCCCC4)c4ccc1c2c34
InChIInChI=1S/C28H28N2O2/c31-17-19-15-25(29-11-3-1-4-12-29)23-9-7-22-20(18-32)16-26(30-13-5-2-6-14-30)24-10-8-21(19)27(23)28(22)24/h7-10,15-18H,1-6,11-14H2
InChIKeyFEOOUCAHDPHJGK-UHFFFAOYSA-N
XLogP6.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,5-dipyrrolidin-1-ylnaphthalene-1,8-dicarbaldehyde
CID 139243545
5-bromo-2-pyrrolidin-1-ylbenzaldehyde
CID 23091126
2,3-dimethyl-4-pyrrolidin-1-ylbenzaldehyde
CID 6500386
6-chloro-4-piperidin-1-ylpyridine-3-carbaldehyde
CID 115034801
2-chloro-4-piperidin-1-ylbenzaldehyde;hydrochloride
CID 44890760
4-pyrrolidin-1-ylpyridine-3-carbaldehyde
CID 10607369
2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620
5-fluoro-2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 974356
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
7,18-dicyclohexyl-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 15426328
1-(2,4,5-tripyrrolidin-1-ylphenyl)pyrrolidine
CID 86233327

Frequently Asked Questions

What is the IUPAC name of 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde?
The IUPAC name of 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde (CID 122385451) is 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde.
What is the SMILES notation for 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde?
The canonical SMILES for 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde is O=Cc1cc(N2CCCCC2)c2ccc3c(C=O)cc(N4CCCCC4)c4ccc1c2c34.
What is the InChIKey of 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde?
The InChIKey is FEOOUCAHDPHJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-17-19-15-25(29-11-3-1-4-12-29)23-9-7-22-20(18-32)16-26(30-13-5-2-6-14-30)24-10-8-21(19)27(23)28(22)24/h7-10,15-18H,1-6,11-14H2.
What are the key properties of 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde?
3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde has a molecular weight of 424.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(piperidin-1-yl)pyrene-1,6-dicarbaldehyde is sourced from PubChem (CID 122385451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).