2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine

C35H40N2O2 — CID 139539750

IUPAC2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine
SMILESC1=CC2C(C=C1C1CCCCN1)OC1CC(C3CCCCN3)C=CC1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C35H40N2O2/c1-3-13-31-25(9-1)35(26-10-2-4-14-32(26)38-31)27-17-15-23(29-11-5-7-19-36-29)21-33(27)39-34-22-24(16-18-28(34)35)30-12-6-8-20-37-30/h1-4,9-10,13-18,21,24,27-30,33-34,36-37H,5-8,11-12,19-20,22H2
InChIKeyPDRKIDNRTMGRSU-UHFFFAOYSA-N
MW520.72 g/mol
LogP6.43
Rot. Bonds2

About 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine

2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine (PubChem CID 139539750) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine.

Molecular Properties

Compound Name2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine
PubChem CID139539750
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine
SMILESC1=CC2C(C=C1C1CCCCN1)OC1CC(C3CCCCN3)C=CC1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C35H40N2O2/c1-3-13-31-25(9-1)35(26-10-2-4-14-32(26)38-31)27-17-15-23(29-11-5-7-19-36-29)21-33(27)39-34-22-24(16-18-28(34)35)30-12-6-8-20-37-30/h1-4,9-10,13-18,21,24,27-30,33-34,36-37H,5-8,11-12,19-20,22H2
InChIKeyPDRKIDNRTMGRSU-UHFFFAOYSA-N
XLogP6.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.43
H-Bond Donors ≤ 52
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 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine?
The IUPAC name of 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine (CID 139539750) is 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine.
What is the SMILES notation for 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine?
The canonical SMILES for 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine is C1=CC2C(C=C1C1CCCCN1)OC1CC(C3CCCCN3)C=CC1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine?
The InChIKey is PDRKIDNRTMGRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-3-13-31-25(9-1)35(26-10-2-4-14-32(26)38-31)27-17-15-23(29-11-5-7-19-36-29)21-33(27)39-34-22-24(16-18-28(34)35)30-12-6-8-20-37-30/h1-4,9-10,13-18,21,24,27-30,33-34,36-37H,5-8,11-12,19-20,22H2.
What are the key properties of 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine?
2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine has a molecular weight of 520.72 g/mol, XLogP of 6.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-piperidin-2-ylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-xanthene]-3-yl)piperidine is sourced from PubChem (CID 139539750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).