3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one

C27H28N2O5 — CID 67119780

IUPAC3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2C(=O)c3cc(C)c(C)cc3OC23CCNCC3)cc2c(OC)cccc12
InChIInChI=1S/C27H28N2O5/c1-16-12-21-24(13-17(16)2)34-27(8-10-28-11-9-27)29(26(21)31)25(30)18-14-20-19(23(15-18)33-4)6-5-7-22(20)32-3/h5-7,12-15,28H,8-11H2,1-4H3
InChIKeySLADFNYBRWVBFE-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.23
Rot. Bonds3

About 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one

3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 67119780) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID67119780
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2C(=O)c3cc(C)c(C)cc3OC23CCNCC3)cc2c(OC)cccc12
InChIInChI=1S/C27H28N2O5/c1-16-12-21-24(13-17(16)2)34-27(8-10-28-11-9-27)29(26(21)31)25(30)18-14-20-19(23(15-18)33-4)6-5-7-22(20)32-3/h5-7,12-15,28H,8-11H2,1-4H3
InChIKeySLADFNYBRWVBFE-UHFFFAOYSA-N
XLogP4.23
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 67119780) is 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is COc1cc(C(=O)N2C(=O)c3cc(C)c(C)cc3OC23CCNCC3)cc2c(OC)cccc12.
What is the InChIKey of 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is SLADFNYBRWVBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16-12-21-24(13-17(16)2)34-27(8-10-28-11-9-27)29(26(21)31)25(30)18-14-20-19(23(15-18)33-4)6-5-7-22(20)32-3/h5-7,12-15,28H,8-11H2,1-4H3.
What are the key properties of 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 460.53 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,8-dimethoxynaphthalene-2-carbonyl)-6,7-dimethylspiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 67119780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).