7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C29H31NO4 — CID 108758139

IUPAC7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCCOc3ccc4ccccc4c3)CC1)CC2=O
InChIInChI=1S/C29H31NO4/c1-20-9-12-25-26(31)19-29(34-28(25)21(20)2)13-15-30(16-14-29)27(32)8-5-17-33-24-11-10-22-6-3-4-7-23(22)18-24/h3-4,6-7,9-12,18H,5,8,13-17,19H2,1-2H3
InChIKeyKOMBLLBZPLVNCV-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.64
Rot. Bonds5

About 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758139) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108758139
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCCOc3ccc4ccccc4c3)CC1)CC2=O
InChIInChI=1S/C29H31NO4/c1-20-9-12-25-26(31)19-29(34-28(25)21(20)2)13-15-30(16-14-29)27(32)8-5-17-33-24-11-10-22-6-3-4-7-23(22)18-24/h3-4,6-7,9-12,18H,5,8,13-17,19H2,1-2H3
InChIKeyKOMBLLBZPLVNCV-UHFFFAOYSA-N
XLogP5.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750353
1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758144
7,8-dimethyl-1'-(3-phenoxypropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734805
6-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757875
1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758148
1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758122
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
N-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]benzamide
CID 108758056
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838
1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757646

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758139) is 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1C)OC1(CCN(C(=O)CCCOc3ccc4ccccc4c3)CC1)CC2=O.
What is the InChIKey of 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KOMBLLBZPLVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-20-9-12-25-26(31)19-29(34-28(25)21(20)2)13-15-30(16-14-29)27(32)8-5-17-33-24-11-10-22-6-3-4-7-23(22)18-24/h3-4,6-7,9-12,18H,5,8,13-17,19H2,1-2H3.
What are the key properties of 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 457.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).