(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone

C25H33N3O3 — CID 143664610

IUPAC(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCC1c1cccc(CNCCN2CCCCC2)c1
InChIInChI=1S/C25H33N3O3/c29-23-10-9-21(17-24(23)30)25(31)28-14-5-8-22(28)20-7-4-6-19(16-20)18-26-11-15-27-12-2-1-3-13-27/h4,6-7,9-10,16-17,22,26,29-30H,1-3,5,8,11-15,18H2
InChIKeyABPQRQVLULRDBM-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.65
Rot. Bonds7

About (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone

(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 143664610) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID143664610
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCC1c1cccc(CNCCN2CCCCC2)c1
InChIInChI=1S/C25H33N3O3/c29-23-10-9-21(17-24(23)30)25(31)28-14-5-8-22(28)20-7-4-6-19(16-20)18-26-11-15-27-12-2-1-3-13-27/h4,6-7,9-10,16-17,22,26,29-30H,1-3,5,8,11-15,18H2
InChIKeyABPQRQVLULRDBM-UHFFFAOYSA-N
XLogP3.65
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N,N'-Trimethylenebis(3,4-dihydroxybenzamide)
CID 10405332
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 68378533
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide
CID 10062685
Benzamide, N-dodecyl-3,4-dihydroxy-
CID 3062453
N-Ethyl-4-{(3-hydroxy-phenyl)-[8-(3-methyl-but-2-enyl)-8-aza-bicyclo[3.2.1]oct-3-ylidene]-methyl}-benzamide
CID 44307326
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-[3-(trifluoromethyl)phenyl]benzamide
CID 44535271
4-hydroxy-N-[6-oxo-6-(2-piperidin-1-ylethylamino)hexyl]-3-[3-(trifluoromethyl)phenyl]benzamide
CID 44535274
4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-piperidin-1-ylethylamino)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]benzamide
CID 44535275
(2S)-1-[(2S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73351830
3,4-dihydroxy-N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]benzamide
CID 155515796
3,4-dihydroxy-N-(4-hydroxyphenethyl)benzamide
CID 44521377
Pistillarin
CID 10319809

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone (CID 143664610) is (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(O)c(O)c1)N1CCCC1c1cccc(CNCCN2CCCCC2)c1.
What is the InChIKey of (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is ABPQRQVLULRDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c29-23-10-9-21(17-24(23)30)25(31)28-14-5-8-22(28)20-7-4-6-19(16-20)18-26-11-15-27-12-2-1-3-13-27/h4,6-7,9-10,16-17,22,26,29-30H,1-3,5,8,11-15,18H2.
What are the key properties of (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 423.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143664610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).