1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone

C26H31N3O7 — CID 46059832

IUPAC1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CC2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)CC1
InChIInChI=1S/C26H31N3O7/c1-32-21-4-3-5-22(33-2)24(21)26(31)28-10-8-27(9-11-28)15-19-16-29(12-13-34-19)25(30)18-6-7-20-23(14-18)36-17-35-20/h3-7,14,19H,8-13,15-17H2,1-2H3
InChIKeyRHKNYKJTPCIHJO-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.73
Rot. Bonds6

About 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone

1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone (PubChem CID 46059832) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
PubChem CID46059832
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(CC2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)CC1
InChIInChI=1S/C26H31N3O7/c1-32-21-4-3-5-22(33-2)24(21)26(31)28-10-8-27(9-11-28)15-19-16-29(12-13-34-19)25(30)18-6-7-20-23(14-18)36-17-35-20/h3-7,14,19H,8-13,15-17H2,1-2H3
InChIKeyRHKNYKJTPCIHJO-UHFFFAOYSA-N
XLogP1.73
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzodioxol-5-yl-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861471
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
(3-fluorophenyl)-[(2R)-2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988161
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
(4-chlorophenyl)-[2-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861858
(2,6-dimethoxyphenyl)-[4-[[(2R)-4-[(2S)-2-hydroxypropyl]morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 92989583
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
[4-[[4-(4-chlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 42861799
2-[4-(2,6-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 119942694

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone (CID 46059832) is 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone is COc1cccc(OC)c1C(=O)N1CCN(CC2CN(C(=O)c3ccc4c(c3)OCO4)CCO2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone?
The InChIKey is RHKNYKJTPCIHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-32-21-4-3-5-22(33-2)24(21)26(31)28-10-8-27(9-11-28)15-19-16-29(12-13-34-19)25(30)18-6-7-20-23(14-18)36-17-35-20/h3-7,14,19H,8-13,15-17H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone?
1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone has a molecular weight of 497.55 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 46059832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).