7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one

C22H29N3O4 — CID 154671666

IUPAC7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3c2CCN(C(C)=O)C3)cc(OC)c1CN(C)C
InChIInChI=1S/C22H29N3O4/c1-14(26)25-8-7-16-17(12-24(4)22(27)18(16)13-25)15-9-20(28-5)19(11-23(2)3)21(10-15)29-6/h9-10,12H,7-8,11,13H2,1-6H3
InChIKeyBBZZISCMBBDHBH-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.04
Rot. Bonds5

About 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one

7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one (PubChem CID 154671666) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
PubChem CID154671666
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3c2CCN(C(C)=O)C3)cc(OC)c1CN(C)C
InChIInChI=1S/C22H29N3O4/c1-14(26)25-8-7-16-17(12-24(4)22(27)18(16)13-25)15-9-20(28-5)19(11-23(2)3)21(10-15)29-6/h9-10,12H,7-8,11,13H2,1-6H3
InChIKeyBBZZISCMBBDHBH-UHFFFAOYSA-N
XLogP2.04
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

7-butanoyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
CID 165000025
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-7-(ethoxymethyl)-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
CID 155037379
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
CID 139370779
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 154671757
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]nonyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 165027795
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 155037438
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-7-methyl-N-[2-[methyl-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]ethyl]amino]ethyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 155037748
7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 156817543
5-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-N,7-dimethyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 154671883
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 154671654
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-2-azaspiro[3.3]heptan-6-yl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 164715739
5-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-N-[8-[[2-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-7-methyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 154671691

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one?
The IUPAC name of 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one (CID 154671666) is 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one.
What is the SMILES notation for 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one?
The canonical SMILES for 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one is COc1cc(-c2cn(C)c(=O)c3c2CCN(C(C)=O)C3)cc(OC)c1CN(C)C.
What is the InChIKey of 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one?
The InChIKey is BBZZISCMBBDHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(26)25-8-7-16-17(12-24(4)22(27)18(16)13-25)15-9-20(28-5)19(11-23(2)3)21(10-15)29-6/h9-10,12H,7-8,11,13H2,1-6H3.
What are the key properties of 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one?
7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one has a molecular weight of 399.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6,8-dihydro-5H-2,7-naphthyridin-1-one is sourced from PubChem (CID 154671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).