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

C21H23N3O4 — CID 154816196

IUPAC1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H23N3O4/c1-13-22-18-15(19(25)23-13)5-7-21(18)6-2-8-24(12-21)20(26)14-3-4-16-17(11-14)28-10-9-27-16/h3-4,11H,2,5-10,12H2,1H3,(H,22,23,25)
InChIKeyKGLLFCYHZAFIKW-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.97
Rot. Bonds1

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

1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154816196) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154816196
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H23N3O4/c1-13-22-18-15(19(25)23-13)5-7-21(18)6-2-8-24(12-21)20(26)14-3-4-16-17(11-14)28-10-9-27-16/h3-4,11H,2,5-10,12H2,1H3,(H,22,23,25)
InChIKeyKGLLFCYHZAFIKW-UHFFFAOYSA-N
XLogP1.97
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155913680
1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155492985
2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155506172
2-methyl-1'-(2-phenylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154563676
2-(dimethylamino)-1'-[4-(dimethylamino)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154818706
1'-(1-benzylpyrazole-4-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154823256
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
2-(dimethylamino)-1'-(6-methyl-4-oxopyran-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154570784
2-cyclopropyl-1'-(4-hydroxy-2-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154564878
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(5R)-2-(1,3-benzodioxole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 25385054
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869436

Frequently Asked Questions

What is the IUPAC name of 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 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) is 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is Cc1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is KGLLFCYHZAFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-22-18-15(19(25)23-13)5-7-21(18)6-2-8-24(12-21)20(26)14-3-4-16-17(11-14)28-10-9-27-16/h3-4,11H,2,5-10,12H2,1H3,(H,22,23,25).
What are the key properties of 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 381.43 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154816196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).