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

C25H32N4O4 — CID 154672442

IUPAC4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCO)CC1
InChIInChI=1S/C25H32N4O4/c1-27-16-21(19-5-6-26-15-20(19)25(27)31)18-13-23(32-2)22(24(14-18)33-3)17-29-10-8-28(9-11-29)7-4-12-30/h5-6,13-16,30H,4,7-12,17H2,1-3H3
InChIKeyWCANYQQAPGHYLU-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.12
Rot. Bonds8

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

4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (PubChem CID 154672442) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
PubChem CID154672442
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCO)CC1
InChIInChI=1S/C25H32N4O4/c1-27-16-21(19-5-6-26-15-20(19)25(27)31)18-13-23(32-2)22(24(14-18)33-3)17-29-10-8-28(9-11-29)7-4-12-30/h5-6,13-16,30H,4,7-12,17H2,1-3H3
InChIKeyWCANYQQAPGHYLU-UHFFFAOYSA-N
XLogP2.12
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The IUPAC name of 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one (CID 154672442) is 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The canonical SMILES for 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCO)CC1.
What is the InChIKey of 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
The InChIKey is WCANYQQAPGHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-27-16-21(19-5-6-26-15-20(19)25(27)31)18-13-23(32-2)22(24(14-18)33-3)17-29-10-8-28(9-11-29)7-4-12-30/h5-6,13-16,30H,4,7-12,17H2,1-3H3.
What are the key properties of 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one?
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one has a molecular weight of 452.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one is sourced from PubChem (CID 154672442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).