4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one

C22H25IN4O3 — CID 167116914

IUPAC4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(I)CC1
InChIInChI=1S/C22H25IN4O3/c1-25-13-18(16-4-5-24-12-17(16)22(25)28)15-10-20(29-2)19(21(11-15)30-3)14-26-6-8-27(23)9-7-26/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyMJSOVESHYGHXFK-UHFFFAOYSA-N
MW520.37 g/mol
LogP3.09
Rot. Bonds5

About 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one

4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (PubChem CID 167116914) has the molecular formula C22H25IN4O3 and a molecular weight of 520.37 g/mol. Its IUPAC name is 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
PubChem CID167116914
Molecular FormulaC22H25IN4O3
Molecular Weight520.37 g/mol
Exact Mass520.10
IUPAC Name4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(I)CC1
InChIInChI=1S/C22H25IN4O3/c1-25-13-18(16-4-5-24-12-17(16)22(25)28)15-10-20(29-2)19(21(11-15)30-3)14-26-6-8-27(23)9-7-26/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyMJSOVESHYGHXFK-UHFFFAOYSA-N
XLogP3.09
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The IUPAC name of 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (CID 167116914) is 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The canonical SMILES for 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(I)CC1.
What is the InChIKey of 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The InChIKey is MJSOVESHYGHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN4O3/c1-25-13-18(16-4-5-24-12-17(16)22(25)28)15-10-20(29-2)19(21(11-15)30-3)14-26-6-8-27(23)9-7-26/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one has a molecular weight of 520.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is sourced from PubChem (CID 167116914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).