3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde

C25H23N3O2 — CID 171471470

IUPAC3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(C=O)c5)coc4c3)cc2)CC1
InChIInChI=1S/C25H23N3O2/c1-27-9-11-28(12-10-27)22-7-5-19(6-8-22)21-14-24-25(26-15-21)23(17-30-24)20-4-2-3-18(13-20)16-29/h2-8,13-17H,9-12H2,1H3
InChIKeyPKRSPRIWFBACPN-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.73
Rot. Bonds4

About 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde

3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde (PubChem CID 171471470) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde
PubChem CID171471470
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(C=O)c5)coc4c3)cc2)CC1
InChIInChI=1S/C25H23N3O2/c1-27-9-11-28(12-10-27)22-7-5-19(6-8-22)21-14-24-25(26-15-21)23(17-30-24)20-4-2-3-18(13-20)16-29/h2-8,13-17H,9-12H2,1H3
InChIKeyPKRSPRIWFBACPN-UHFFFAOYSA-N
XLogP4.73
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde?
The IUPAC name of 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde (CID 171471470) is 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde.
What is the SMILES notation for 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde?
The canonical SMILES for 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde is CN1CCN(c2ccc(-c3cnc4c(-c5cccc(C=O)c5)coc4c3)cc2)CC1.
What is the InChIKey of 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde?
The InChIKey is PKRSPRIWFBACPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-27-9-11-28(12-10-27)22-7-5-19(6-8-22)21-14-24-25(26-15-21)23(17-30-24)20-4-2-3-18(13-20)16-29/h2-8,13-17H,9-12H2,1H3.
What are the key properties of 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde?
3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde has a molecular weight of 397.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]benzaldehyde is sourced from PubChem (CID 171471470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).