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

C22H28N4O3 — CID 154816115

IUPAC2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCn1cccc(C(=O)N2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1=O
InChIInChI=1S/C22H28N4O3/c1-21(2,3)20-23-16-14(17(27)24-20)8-10-22(16)9-6-12-26(13-22)19(29)15-7-5-11-25(4)18(15)28/h5,7,11H,6,8-10,12-13H2,1-4H3,(H,23,24,27)
InChIKeyVZSHJUDLGRSHLU-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.89
Rot. Bonds1

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

2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154816115) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154816115
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCn1cccc(C(=O)N2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1=O
InChIInChI=1S/C22H28N4O3/c1-21(2,3)20-23-16-14(17(27)24-20)8-10-22(16)9-6-12-26(13-22)19(29)15-7-5-11-25(4)18(15)28/h5,7,11H,6,8-10,12-13H2,1-4H3,(H,23,24,27)
InChIKeyVZSHJUDLGRSHLU-UHFFFAOYSA-N
XLogP1.89
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154816115) is 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cn1cccc(C(=O)N2CCCC3(CCc4c3nc(C(C)(C)C)[nH]c4=O)C2)c1=O.
What is the InChIKey of 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is VZSHJUDLGRSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21(2,3)20-23-16-14(17(27)24-20)8-10-22(16)9-6-12-26(13-22)19(29)15-7-5-11-25(4)18(15)28/h5,7,11H,6,8-10,12-13H2,1-4H3,(H,23,24,27).
What are the key properties of 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 396.49 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1-methyl-2-oxopyridine-3-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154816115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).