2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C24H31N3O3 — CID 155509800

IUPAC2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCOc1cccc(C)c1C(=O)N1CCC2(CCc3c2nc(C(C)(C)C)[nH]c3=O)CC1
InChIInChI=1S/C24H31N3O3/c1-15-7-6-8-17(30-5)18(15)21(29)27-13-11-24(12-14-27)10-9-16-19(24)25-22(23(2,3)4)26-20(16)28/h6-8H,9-14H2,1-5H3,(H,25,26,28)
InChIKeyMYSDCCYPZNQOTK-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.50
Rot. Bonds2

About 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 155509800) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID155509800
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCOc1cccc(C)c1C(=O)N1CCC2(CCc3c2nc(C(C)(C)C)[nH]c3=O)CC1
InChIInChI=1S/C24H31N3O3/c1-15-7-6-8-17(30-5)18(15)21(29)27-13-11-24(12-14-27)10-9-16-19(24)25-22(23(2,3)4)26-20(16)28/h6-8H,9-14H2,1-5H3,(H,25,26,28)
InChIKeyMYSDCCYPZNQOTK-UHFFFAOYSA-N
XLogP3.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 155509800) is 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is COc1cccc(C)c1C(=O)N1CCC2(CCc3c2nc(C(C)(C)C)[nH]c3=O)CC1.
What is the InChIKey of 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is MYSDCCYPZNQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15-7-6-8-17(30-5)18(15)21(29)27-13-11-24(12-14-27)10-9-16-19(24)25-22(23(2,3)4)26-20(16)28/h6-8H,9-14H2,1-5H3,(H,25,26,28).
What are the key properties of 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 409.53 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-methoxy-6-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 155509800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).