6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one

C29H35BrN2O6 — CID 174548814

IUPAC6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one
SMILESCOc1ccc(CN2CC(C)N(Cc3ccc(-c4cc(OC)c(OC)cc4Br)oc3=O)CC2C)cc1OC
InChIInChI=1S/C29H35BrN2O6/c1-18-15-32(19(2)14-31(18)16-20-7-9-25(34-3)26(11-20)35-4)17-21-8-10-24(38-29(21)33)22-12-27(36-5)28(37-6)13-23(22)30/h7-13,18-19H,14-17H2,1-6H3
InChIKeyUMELKYKELWCHBN-UHFFFAOYSA-N
MW587.51 g/mol
LogP5.20
Rot. Bonds9

About 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one

6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one (PubChem CID 174548814) has the molecular formula C29H35BrN2O6 and a molecular weight of 587.51 g/mol. Its IUPAC name is 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one.

Molecular Properties

Compound Name6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one
PubChem CID174548814
Molecular FormulaC29H35BrN2O6
Molecular Weight587.51 g/mol
Exact Mass586.17
IUPAC Name6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one
SMILESCOc1ccc(CN2CC(C)N(Cc3ccc(-c4cc(OC)c(OC)cc4Br)oc3=O)CC2C)cc1OC
InChIInChI=1S/C29H35BrN2O6/c1-18-15-32(19(2)14-31(18)16-20-7-9-25(34-3)26(11-20)35-4)17-21-8-10-24(38-29(21)33)22-12-27(36-5)28(37-6)13-23(22)30/h7-13,18-19H,14-17H2,1-6H3
InChIKeyUMELKYKELWCHBN-UHFFFAOYSA-N
XLogP5.20
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one?
The IUPAC name of 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one (CID 174548814) is 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one.
What is the SMILES notation for 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one?
The canonical SMILES for 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one is COc1ccc(CN2CC(C)N(Cc3ccc(-c4cc(OC)c(OC)cc4Br)oc3=O)CC2C)cc1OC.
What is the InChIKey of 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one?
The InChIKey is UMELKYKELWCHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O6/c1-18-15-32(19(2)14-31(18)16-20-7-9-25(34-3)26(11-20)35-4)17-21-8-10-24(38-29(21)33)22-12-27(36-5)28(37-6)13-23(22)30/h7-13,18-19H,14-17H2,1-6H3.
What are the key properties of 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one?
6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one has a molecular weight of 587.51 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,5-dimethoxyphenyl)-3-[[4-[(3,4-dimethoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]pyran-2-one is sourced from PubChem (CID 174548814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).