[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone

C23H24N4O3 — CID 72856102

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C23H24N4O3/c1-23(13-17-8-9-20-21(12-17)30-16-29-20)10-5-11-26(15-23)22(28)19-14-27(25-24-19)18-6-3-2-4-7-18/h2-4,6-9,12,14H,5,10-11,13,15-16H2,1H3
InChIKeyNHVKKGFVLYDYKC-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.48
Rot. Bonds4

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone (PubChem CID 72856102) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
PubChem CID72856102
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C23H24N4O3/c1-23(13-17-8-9-20-21(12-17)30-16-29-20)10-5-11-26(15-23)22(28)19-14-27(25-24-19)18-6-3-2-4-7-18/h2-4,6-9,12,14H,5,10-11,13,15-16H2,1H3
InChIKeyNHVKKGFVLYDYKC-UHFFFAOYSA-N
XLogP3.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 97271507
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
CID 72858795
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 97280305

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone (CID 72856102) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone is CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone?
The InChIKey is NHVKKGFVLYDYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-23(13-17-8-9-20-21(12-17)30-16-29-20)10-5-11-26(15-23)22(28)19-14-27(25-24-19)18-6-3-2-4-7-18/h2-4,6-9,12,14H,5,10-11,13,15-16H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone?
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone has a molecular weight of 404.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 72856102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).