1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone

C20H23N3O3 — CID 124955424

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
SMILESCN(C)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)ccn1
InChIInChI=1S/C20H23N3O3/c1-22(2)19-11-14(7-8-21-19)16-4-3-9-23(12-16)20(24)15-5-6-17-18(10-15)26-13-25-17/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyFJTARONHGSOXPM-MRXNPFEDSA-N
MW353.42 g/mol
LogP2.90
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone (PubChem CID 124955424) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
PubChem CID124955424
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
SMILESCN(C)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)ccn1
InChIInChI=1S/C20H23N3O3/c1-22(2)19-11-14(7-8-21-19)16-4-3-9-23(12-16)20(24)15-5-6-17-18(10-15)26-13-25-17/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyFJTARONHGSOXPM-MRXNPFEDSA-N
XLogP2.90
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124997041
[2-(dimethylamino)-4-pyridinyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 129352513
[2-(dimethylamino)-4-pyridinyl]-[(3R)-3-(4-methylphenyl)piperidin-1-yl]methanone
CID 125474294
(4-chloro-3-morpholin-4-ylphenyl)-[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124970912
[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 124978147
[3-[3-(aminomethyl)phenyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
CID 152513618
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
2-cyclopropyl-1-[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]ethanone
CID 125005497
[3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 127246886
[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 125027034
3-[(3R)-3-[2-(dimethylamino)-4-pyridinyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 125023343
1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 127246578

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone (CID 124955424) is 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone is CN(C)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)ccn1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is FJTARONHGSOXPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22(2)19-11-14(7-8-21-19)16-4-3-9-23(12-16)20(24)15-5-6-17-18(10-15)26-13-25-17/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124955424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).