1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol

C28H25NO2 — CID 122217417

IUPAC1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol
SMILESOCC1CCC(c2c(O)ccc3ccccc23)N1C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25NO2/c30-17-19-14-15-25(27-20-8-2-1-7-18(20)13-16-26(27)31)29(19)28-23-11-5-3-9-21(23)22-10-4-6-12-24(22)28/h1-13,16,19,25,28,30-31H,14-15,17H2
InChIKeyCVGMCFLAXZINJO-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.81
Rot. Bonds3

About 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol

1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol (PubChem CID 122217417) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol
PubChem CID122217417
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol
SMILESOCC1CCC(c2c(O)ccc3ccccc23)N1C1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H25NO2/c30-17-19-14-15-25(27-20-8-2-1-7-18(20)13-16-26(27)31)29(19)28-23-11-5-3-9-21(23)22-10-4-6-12-24(22)28/h1-13,16,19,25,28,30-31H,14-15,17H2
InChIKeyCVGMCFLAXZINJO-UHFFFAOYSA-N
XLogP5.81
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol?
The IUPAC name of 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol (CID 122217417) is 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol?
The canonical SMILES for 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol is OCC1CCC(c2c(O)ccc3ccccc23)N1C1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol?
The InChIKey is CVGMCFLAXZINJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO2/c30-17-19-14-15-25(27-20-8-2-1-7-18(20)13-16-26(27)31)29(19)28-23-11-5-3-9-21(23)22-10-4-6-12-24(22)28/h1-13,16,19,25,28,30-31H,14-15,17H2.
What are the key properties of 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol?
1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol has a molecular weight of 407.51 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(9H-fluoren-9-yl)-5-(hydroxymethyl)pyrrolidin-2-yl]naphthalen-2-ol is sourced from PubChem (CID 122217417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).