9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol

C26H26N2O2 — CID 11639888

IUPAC9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol
SMILESC=CCN1CCC(C2c3ccc(-c4cccnc4)cc3Oc3c(O)cccc32)CC1
InChIInChI=1S/C26H26N2O2/c1-2-13-28-14-10-18(11-15-28)25-21-9-8-19(20-5-4-12-27-17-20)16-24(21)30-26-22(25)6-3-7-23(26)29/h2-9,12,16-18,25,29H,1,10-11,13-15H2
InChIKeyWXNIFVYMMZZTES-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.59
Rot. Bonds4

About 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol

9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol (PubChem CID 11639888) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol.

Molecular Properties

Compound Name9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol
PubChem CID11639888
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol
SMILESC=CCN1CCC(C2c3ccc(-c4cccnc4)cc3Oc3c(O)cccc32)CC1
InChIInChI=1S/C26H26N2O2/c1-2-13-28-14-10-18(11-15-28)25-21-9-8-19(20-5-4-12-27-17-20)16-24(21)30-26-22(25)6-3-7-23(26)29/h2-9,12,16-18,25,29H,1,10-11,13-15H2
InChIKeyWXNIFVYMMZZTES-UHFFFAOYSA-N
XLogP5.59
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol?
The IUPAC name of 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol (CID 11639888) is 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol.
What is the SMILES notation for 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol?
The canonical SMILES for 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol is C=CCN1CCC(C2c3ccc(-c4cccnc4)cc3Oc3c(O)cccc32)CC1.
What is the InChIKey of 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol?
The InChIKey is WXNIFVYMMZZTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-13-28-14-10-18(11-15-28)25-21-9-8-19(20-5-4-12-27-17-20)16-24(21)30-26-22(25)6-3-7-23(26)29/h2-9,12,16-18,25,29H,1,10-11,13-15H2.
What are the key properties of 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol?
9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol has a molecular weight of 398.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-prop-2-enylpiperidin-4-yl)-6-pyridin-3-yl-9H-xanthen-4-ol is sourced from PubChem (CID 11639888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).