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

C21H24N4O4 — CID 155913680

IUPAC1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H24N4O4/c1-24(2)20-22-17-14(18(26)23-20)6-8-21(17)7-3-9-25(11-21)19(27)13-4-5-15-16(10-13)29-12-28-15/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,22,23,26)
InChIKeyQLLURZXIARHZDH-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.68
Rot. Bonds2

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

1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 155913680) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID155913680
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCN(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H24N4O4/c1-24(2)20-22-17-14(18(26)23-20)6-8-21(17)7-3-9-25(11-21)19(27)13-4-5-15-16(10-13)29-12-28-15/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,22,23,26)
InChIKeyQLLURZXIARHZDH-UHFFFAOYSA-N
XLogP1.68
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155492985
2-(dimethylamino)-1'-[4-(dimethylamino)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154818706
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-(dimethylamino)-1'-(6-methyl-4-oxopyran-2-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154570784
2-(dimethylamino)-1'-(2-pyridin-3-ylacetyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154816421
(5R)-2-(1,3-benzodioxole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 25385054
2-cyclopropyl-1'-(4-hydroxy-2-methylbenzoyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154564878
2-cyclopropyl-1'-[2-(propan-2-ylamino)pyrimidine-5-carbonyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154571460
2-(dimethylamino)-1'-[(2-phenylpyrazol-3-yl)methyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154819228
(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42113655
2-methyl-1'-(3-phenyltriazole-4-carbonyl)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155506172
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160

Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 155913680) is 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is CN(C)c1nc2c(c(=O)[nH]1)CCC21CCCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is QLLURZXIARHZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-24(2)20-22-17-14(18(26)23-20)6-8-21(17)7-3-9-25(11-21)19(27)13-4-5-15-16(10-13)29-12-28-15/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one has a molecular weight of 396.45 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzodioxole-5-carbonyl)-2-(dimethylamino)spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 155913680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).