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

C26H33N3O4 — CID 2903740

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
SMILESCOc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1
InChIInChI=1S/C26H33N3O4/c1-31-23-4-2-3-20(15-23)17-27-9-7-22(8-10-27)26(30)29-13-11-28(12-14-29)18-21-5-6-24-25(16-21)33-19-32-24/h2-6,15-16,22H,7-14,17-19H2,1H3
InChIKeyFYLQHDCOXKWBNJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.98
Rot. Bonds6

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone (PubChem CID 2903740) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
PubChem CID2903740
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
SMILESCOc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1
InChIInChI=1S/C26H33N3O4/c1-31-23-4-2-3-20(15-23)17-27-9-7-22(8-10-27)26(30)29-13-11-28(12-14-29)18-21-5-6-24-25(16-21)33-19-32-24/h2-6,15-16,22H,7-14,17-19H2,1H3
InChIKeyFYLQHDCOXKWBNJ-UHFFFAOYSA-N
XLogP2.98
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone (CID 2903740) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone is COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is FYLQHDCOXKWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-31-23-4-2-3-20(15-23)17-27-9-7-22(8-10-27)26(30)29-13-11-28(12-14-29)18-21-5-6-24-25(16-21)33-19-32-24/h2-6,15-16,22H,7-14,17-19H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 2903740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).