(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone

C24H31N3O2 — CID 110148802

IUPAC(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cc(C2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)ccn1
InChIInChI=1S/C24H31N3O2/c1-26(2)22-17-20(10-13-25-22)21-9-6-14-27(21)23(28)24(11-15-29-16-12-24)18-19-7-4-3-5-8-19/h3-5,7-8,10,13,17,21H,6,9,11-12,14-16,18H2,1-2H3
InChIKeyIECYMHXFDXEITK-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.85
Rot. Bonds5

About (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone

(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 110148802) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID110148802
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cc(C2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)ccn1
InChIInChI=1S/C24H31N3O2/c1-26(2)22-17-20(10-13-25-22)21-9-6-14-27(21)23(28)24(11-15-29-16-12-24)18-19-7-4-3-5-8-19/h3-5,7-8,10,13,17,21H,6,9,11-12,14-16,18H2,1-2H3
InChIKeyIECYMHXFDXEITK-UHFFFAOYSA-N
XLogP3.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
(4-benzyloxan-4-yl)-[2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155986592
[(2S)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124998428
[2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110107736
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
CID 129455791
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 175652507
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246800
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 125001075
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
4-[1-(benzenesulfonyl)pyrrolidin-2-yl]-N,N-dimethylpyridin-2-amine
CID 127246771
6-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 125014374

Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone (CID 110148802) is (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone is CN(C)c1cc(C2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)ccn1.
What is the InChIKey of (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is IECYMHXFDXEITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-26(2)22-17-20(10-13-25-22)21-9-6-14-27(21)23(28)24(11-15-29-16-12-24)18-19-7-4-3-5-8-19/h3-5,7-8,10,13,17,21H,6,9,11-12,14-16,18H2,1-2H3.
What are the key properties of (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 393.53 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110148802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).