1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone

C17H19N3O3 — CID 125025134

IUPAC1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
SMILESCc1cnc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)[nH]1
InChIInChI=1S/C17H19N3O3/c1-11-8-18-16(19-11)13-3-2-6-20(9-13)17(21)12-4-5-14-15(7-12)23-10-22-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyZKJDBBVWQLIJHQ-CYBMUJFWSA-N
MW313.36 g/mol
LogP2.47
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone (PubChem CID 125025134) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
PubChem CID125025134
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
SMILESCc1cnc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)[nH]1
InChIInChI=1S/C17H19N3O3/c1-11-8-18-16(19-11)13-3-2-6-20(9-13)17(21)12-4-5-14-15(7-12)23-10-22-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyZKJDBBVWQLIJHQ-CYBMUJFWSA-N
XLogP2.47
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124976475
[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110104147
[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 124986274
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125006215
3-methyl-5-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124989932
(3,5-difluorophenyl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125011983
[4-[(dimethylamino)methyl]phenyl]-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124955112
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819
1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124955424
1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015
1,3-benzodioxol-5-yl-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124997041
[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110104071

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone (CID 125025134) is 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone is Cc1cnc([C@@H]2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)[nH]1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is ZKJDBBVWQLIJHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-8-18-16(19-11)13-3-2-6-20(9-13)17(21)12-4-5-14-15(7-12)23-10-22-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 313.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 125025134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).