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

C21H22N6O2 — CID 155506172

IUPAC2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2cnnn2-c2ccccc2)C1
InChIInChI=1S/C21H22N6O2/c1-14-23-18-16(19(28)24-14)8-10-21(18)9-5-11-26(13-21)20(29)17-12-22-25-27(17)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,23,24,28)
InChIKeyBBTYTXKWTFZWOK-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.78
Rot. Bonds2

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

2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 155506172) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID155506172
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2cnnn2-c2ccccc2)C1
InChIInChI=1S/C21H22N6O2/c1-14-23-18-16(19(28)24-14)8-10-21(18)9-5-11-26(13-21)20(29)17-12-22-25-27(17)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,23,24,28)
InChIKeyBBTYTXKWTFZWOK-UHFFFAOYSA-N
XLogP1.78
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1'-(2-phenylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154563676
1'-(1-benzylpyrazole-4-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154823256
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816196
2-methyl-1'-(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154567640
1'-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-pyridin-3-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154564869
2-tert-butyl-1'-(pyridine-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154817716
2-(dimethylamino)-1'-[4-(dimethylamino)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154818706
1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155913680
2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155494990
2-cyclopropyl-1'-(4-hydroxy-2-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154564878
1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-pyridin-3-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565296
1'-(4-methyl-1,3-thiazole-5-carbonyl)-2-pyridin-3-ylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155492991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 155506172) is 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2cnnn2-c2ccccc2)C1.
What is the InChIKey of 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is BBTYTXKWTFZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-23-18-16(19(28)24-14)8-10-21(18)9-5-11-26(13-21)20(29)17-12-22-25-27(17)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,23,24,28).
What are the key properties of 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 390.45 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 155506172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).