[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

C22H25N3O3 — CID 72855672

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cnc(C3CC3)nc2)C1
InChIInChI=1S/C22H25N3O3/c1-22(10-15-3-6-18-19(9-15)28-14-27-18)7-2-8-25(13-22)21(26)17-11-23-20(24-12-17)16-4-5-16/h3,6,9,11-12,16H,2,4-5,7-8,10,13-14H2,1H3
InChIKeyGTDJISVUDWXUAN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.57
Rot. Bonds4

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (PubChem CID 72855672) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
PubChem CID72855672
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cnc(C3CC3)nc2)C1
InChIInChI=1S/C22H25N3O3/c1-22(10-15-3-6-18-19(9-15)28-14-27-18)7-2-8-25(13-22)21(26)17-11-23-20(24-12-17)16-4-5-16/h3,6,9,11-12,16H,2,4-5,7-8,10,13-14H2,1H3
InChIKeyGTDJISVUDWXUAN-UHFFFAOYSA-N
XLogP3.57
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
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]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 72856102
[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 97271507
[(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]-(2-cyclopropylpyrimidin-5-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (CID 72855672) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cnc(C3CC3)nc2)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The InChIKey is GTDJISVUDWXUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(10-15-3-6-18-19(9-15)28-14-27-18)7-2-8-25(13-22)21(26)17-11-23-20(24-12-17)16-4-5-16/h3,6,9,11-12,16H,2,4-5,7-8,10,13-14H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72855672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).