1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone

C25H25N3O4 — CID 44588468

IUPAC1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)cc1
InChIInChI=1S/C25H25N3O4/c1-30-21-5-2-17(3-6-21)12-20-14-22(27-15-26-20)18-8-10-28(11-9-18)25(29)19-4-7-23-24(13-19)32-16-31-23/h2-7,13-15,18H,8-12,16H2,1H3
InChIKeyOFZUZQLEYVTVTC-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.82
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 44588468) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID44588468
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)cc1
InChIInChI=1S/C25H25N3O4/c1-30-21-5-2-17(3-6-21)12-20-14-22(27-15-26-20)18-8-10-28(11-9-18)25(29)19-4-7-23-24(13-19)32-16-31-23/h2-7,13-15,18H,8-12,16H2,1H3
InChIKeyOFZUZQLEYVTVTC-UHFFFAOYSA-N
XLogP3.82
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 44588468) is 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone is COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is OFZUZQLEYVTVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-30-21-5-2-17(3-6-21)12-20-14-22(27-15-26-20)18-8-10-28(11-9-18)25(29)19-4-7-23-24(13-19)32-16-31-23/h2-7,13-15,18H,8-12,16H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 431.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 44588468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).