bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone

C29H28N2O5 — CID 54160091

IUPACbis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone
SMILESCOc1ccc(Cc2cccnc2C(=O)c2ncccc2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H28N2O5/c1-33-23-11-9-19(17-25(23)35-3)15-21-7-5-13-30-27(21)29(32)28-22(8-6-14-31-28)16-20-10-12-24(34-2)26(18-20)36-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyONUKUJRHUBSTRO-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.92
Rot. Bonds10

About bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone

bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone (PubChem CID 54160091) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone
PubChem CID54160091
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namebis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone
SMILESCOc1ccc(Cc2cccnc2C(=O)c2ncccc2Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H28N2O5/c1-33-23-11-9-19(17-25(23)35-3)15-21-7-5-13-30-27(21)29(32)28-22(8-6-14-31-28)16-20-10-12-24(34-2)26(18-20)36-4/h5-14,17-18H,15-16H2,1-4H3
InChIKeyONUKUJRHUBSTRO-UHFFFAOYSA-N
XLogP4.92
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone?
The IUPAC name of bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone (CID 54160091) is bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone.
What is the SMILES notation for bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone?
The canonical SMILES for bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone is COc1ccc(Cc2cccnc2C(=O)c2ncccc2Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone?
The InChIKey is ONUKUJRHUBSTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-33-23-11-9-19(17-25(23)35-3)15-21-7-5-13-30-27(21)29(32)28-22(8-6-14-31-28)16-20-10-12-24(34-2)26(18-20)36-4/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone?
bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone has a molecular weight of 484.55 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridinyl]methanone is sourced from PubChem (CID 54160091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).