4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one

C27H32N4O3 — CID 21073347

IUPAC4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one
SMILESCC1(C)OC(=O)Nc2nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)ccc21
InChIInChI=1S/C27H32N4O3/c1-27(2)22-12-13-24(28-25(22)29-26(32)34-27)33-19-6-5-14-30-15-17-31(18-16-30)23-11-7-9-20-8-3-4-10-21(20)23/h3-4,7-13H,5-6,14-19H2,1-2H3,(H,28,29,32)
InChIKeyNRLLCMBRLIGKTM-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.01
Rot. Bonds7

About 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one

4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 21073347) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one
PubChem CID21073347
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one
SMILESCC1(C)OC(=O)Nc2nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)ccc21
InChIInChI=1S/C27H32N4O3/c1-27(2)22-12-13-24(28-25(22)29-26(32)34-27)33-19-6-5-14-30-15-17-31(18-16-30)23-11-7-9-20-8-3-4-10-21(20)23/h3-4,7-13H,5-6,14-19H2,1-2H3,(H,28,29,32)
InChIKeyNRLLCMBRLIGKTM-UHFFFAOYSA-N
XLogP5.01
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(5-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073716
7-[4-(4-isoquinolin-4-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 11683437
7-[4-[4-(2-ethylphenyl)piperazin-1-yl]butoxy]-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine
CID 150335579
7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073741
methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate
CID 129274152
7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 56598478
N-[3-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-pyridinyl]butanamide
CID 143300656
7-[4-[4-(2,1,3-benzoxadiazol-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 69419353
[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate
CID 129274156
[2-methylidene-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 3-methylbutanoate
CID 166691443
[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate
CID 58096810
7-[4-[4-(2,2-dimethyl-3-oxo-1H-inden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073518

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one (CID 21073347) is 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one is CC1(C)OC(=O)Nc2nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)ccc21.
What is the InChIKey of 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is NRLLCMBRLIGKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-27(2)22-12-13-24(28-25(22)29-26(32)34-27)33-19-6-5-14-30-15-17-31(18-16-30)23-11-7-9-20-8-3-4-10-21(20)23/h3-4,7-13H,5-6,14-19H2,1-2H3,(H,28,29,32).
What are the key properties of 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one?
4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 460.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-1H-pyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 21073347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).