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

C26H29N3O3 — CID 143664613

IUPAC(3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCC1c1cccc(CNCCCc2ccccn2)c1
InChIInChI=1S/C26H29N3O3/c30-24-12-11-21(17-25(24)31)26(32)29-15-5-10-23(29)20-7-3-6-19(16-20)18-27-13-4-9-22-8-1-2-14-28-22/h1-3,6-8,11-12,14,16-17,23,27,30-31H,4-5,9-10,13,15,18H2
InChIKeyKASJARCMJKMECG-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.19
Rot. Bonds8

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

(3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 143664613) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID143664613
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(O)c(O)c1)N1CCCC1c1cccc(CNCCCc2ccccn2)c1
InChIInChI=1S/C26H29N3O3/c30-24-12-11-21(17-25(24)31)26(32)29-15-5-10-23(29)20-7-3-6-19(16-20)18-27-13-4-9-22-8-1-2-14-28-22/h1-3,6-8,11-12,14,16-17,23,27,30-31H,4-5,9-10,13,15,18H2
InChIKeyKASJARCMJKMECG-UHFFFAOYSA-N
XLogP4.19
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.19
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

(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 143664610
(4-fluoro-3-hydroxyphenyl)-[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 99932075
(2,6-dipyridin-2-yl-4-pyridinyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 171673570
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 94810217
4-methyl-2-[(2R)-1-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 92637122
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
(2-fluoro-4-pyridinyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 61294927
[4-(aminomethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43575796
[2-(aminomethyl)-4-pyridinyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 114325684
3-[[3-(2-phenylpyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 47019593
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95321611
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone (CID 143664613) is (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(O)c(O)c1)N1CCCC1c1cccc(CNCCCc2ccccn2)c1.
What is the InChIKey of (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is KASJARCMJKMECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-24-12-11-21(17-25(24)31)26(32)29-15-5-10-23(29)20-7-3-6-19(16-20)18-27-13-4-9-22-8-1-2-14-28-22/h1-3,6-8,11-12,14,16-17,23,27,30-31H,4-5,9-10,13,15,18H2.
What are the key properties of (3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone?
(3,4-dihydroxyphenyl)-[2-[3-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 431.54 g/mol, XLogP of 4.19, 8 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-[(3-pyridin-2-ylpropylamino)methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143664613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).