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

C19H21N3O3 — CID 124997041

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
SMILESCNc1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)ccn1
InChIInChI=1S/C19H21N3O3/c1-20-18-10-13(6-7-21-18)15-3-2-8-22(11-15)19(23)14-4-5-16-17(9-14)25-12-24-16/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyQXKVZVFWXNEHGM-OAHLLOKOSA-N
MW339.40 g/mol
LogP2.87
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone (PubChem CID 124997041) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
PubChem CID124997041
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
SMILESCNc1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)ccn1
InChIInChI=1S/C19H21N3O3/c1-20-18-10-13(6-7-21-18)15-3-2-8-22(11-15)19(23)14-4-5-16-17(9-14)25-12-24-16/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyQXKVZVFWXNEHGM-OAHLLOKOSA-N
XLogP2.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124955424
[(3R)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 125007244
[(3R)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 124967467
(3-ethyl-1,2-oxazol-5-yl)-[(3R)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 125011212
(3-ethyl-1,2-oxazol-5-yl)-[3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 110105793
[3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110105747
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 127246578
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
[2-(methylamino)-4-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62181147
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone (CID 124997041) is 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone is CNc1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)ccn1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is QXKVZVFWXNEHGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-20-18-10-13(6-7-21-18)15-3-2-8-22(11-15)19(23)14-4-5-16-17(9-14)25-12-24-16/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 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-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).