1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C24H27NO5 — CID 108726277

IUPAC1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc(C)c(C)c3)CC1)CC2=O
InChIInChI=1S/C24H27NO5/c1-15-5-6-17(11-16(15)2)23(27)25-9-7-24(8-10-25)14-19(26)22-20(29-4)12-18(28-3)13-21(22)30-24/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyJPDJTZXRWVECNH-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.96
Rot. Bonds3

About 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726277) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108726277
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc(C)c(C)c3)CC1)CC2=O
InChIInChI=1S/C24H27NO5/c1-15-5-6-17(11-16(15)2)23(27)25-9-7-24(8-10-25)14-19(26)22-20(29-4)12-18(28-3)13-21(22)30-24/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyJPDJTZXRWVECNH-UHFFFAOYSA-N
XLogP3.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726277) is 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc(C)c(C)c3)CC1)CC2=O.
What is the InChIKey of 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JPDJTZXRWVECNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-5-6-17(11-16(15)2)23(27)25-9-7-24(8-10-25)14-19(26)22-20(29-4)12-18(28-3)13-21(22)30-24/h5-6,11-13H,7-10,14H2,1-4H3.
What are the key properties of 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 409.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).