[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol

C28H27NO4 — CID 86625133

IUPAC[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3
InChIInChI=1S/C28H27NO4/c30-16-22-7-4-10-29(22)15-21-11-20-12-27-28(33-18-32-27)14-25(20)26-13-23(8-9-24(21)26)31-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-14,22,30H,4,7,10,15-18H2/t22-/m0/s1
InChIKeyIFFQXOKSHXYYFZ-QFIPXVFZSA-N
MW441.53 g/mol
LogP5.26
Rot. Bonds6

About [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 86625133) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol
PubChem CID86625133
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3
InChIInChI=1S/C28H27NO4/c30-16-22-7-4-10-29(22)15-21-11-20-12-27-28(33-18-32-27)14-25(20)26-13-23(8-9-24(21)26)31-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-14,22,30H,4,7,10,15-18H2/t22-/m0/s1
InChIKeyIFFQXOKSHXYYFZ-QFIPXVFZSA-N
XLogP5.26
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 86625136
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
[(2R)-1-[[4-[[3-(2-phenylethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 155535418
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
1-[(2-hydroxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]piperidine-2-carboxylic acid
CID 74258749
[(2R)-1-[[4-[[3-[(3-fluorophenyl)methoxy]phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 155536715
[(2R)-1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 66689325
[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79240208
[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79241362
[1-[(2-aminoquinolin-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 62207536
[1-[[2-(aminomethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 61407811
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol (CID 86625133) is [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3.
What is the InChIKey of [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is IFFQXOKSHXYYFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27NO4/c30-16-22-7-4-10-29(22)15-21-11-20-12-27-28(33-18-32-27)14-25(20)26-13-23(8-9-24(21)26)31-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,11-14,22,30H,4,7,10,15-18H2/t22-/m0/s1.
What are the key properties of [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 441.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-phenylmethoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 86625133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).