6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C26H25N3O3 — CID 68977663

IUPAC6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccncn4)c3)CC1)O2
InChIInChI=1S/C26H25N3O3/c1-17-12-21-23(30)15-26(32-24(21)13-18(17)2)7-10-29(11-8-26)25(31)20-5-3-4-19(14-20)22-6-9-27-16-28-22/h3-6,9,12-14,16H,7-8,10-11,15H2,1-2H3
InChIKeyMXQGZXKLMOUBLK-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.40
Rot. Bonds2

About 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 68977663) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID68977663
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccncn4)c3)CC1)O2
InChIInChI=1S/C26H25N3O3/c1-17-12-21-23(30)15-26(32-24(21)13-18(17)2)7-10-29(11-8-26)25(31)20-5-3-4-19(14-20)22-6-9-27-16-28-22/h3-6,9,12-14,16H,7-8,10-11,15H2,1-2H3
InChIKeyMXQGZXKLMOUBLK-UHFFFAOYSA-N
XLogP4.40
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 68977663) is 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccncn4)c3)CC1)O2.
What is the InChIKey of 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is MXQGZXKLMOUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17-12-21-23(30)15-26(32-24(21)13-18(17)2)7-10-29(11-8-26)25(31)20-5-3-4-19(14-20)22-6-9-27-16-28-22/h3-6,9,12-14,16H,7-8,10-11,15H2,1-2H3.
What are the key properties of 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 427.50 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1'-(3-pyrimidin-4-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 68977663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).