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

C22H28N4O3 — CID 154817867

IUPAC2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCOc1ccccc1CC(=O)N1CCCC2(CCc3c2nc(N(C)C)[nH]c3=O)C1
InChIInChI=1S/C22H28N4O3/c1-25(2)21-23-19-16(20(28)24-21)9-11-22(19)10-6-12-26(14-22)18(27)13-15-7-4-5-8-17(15)29-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,23,24,28)
InChIKeyLDXWWTBKVVNFFK-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.89
Rot. Bonds4

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

2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (PubChem CID 154817867) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
PubChem CID154817867
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
SMILESCOc1ccccc1CC(=O)N1CCCC2(CCc3c2nc(N(C)C)[nH]c3=O)C1
InChIInChI=1S/C22H28N4O3/c1-25(2)21-23-19-16(20(28)24-21)9-11-22(19)10-6-12-26(14-22)18(27)13-15-7-4-5-8-17(15)29-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,23,24,28)
InChIKeyLDXWWTBKVVNFFK-UHFFFAOYSA-N
XLogP1.89
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The IUPAC name of 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one (CID 154817867) is 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is COc1ccccc1CC(=O)N1CCCC2(CCc3c2nc(N(C)C)[nH]c3=O)C1.
What is the InChIKey of 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
The InChIKey is LDXWWTBKVVNFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(2)21-23-19-16(20(28)24-21)9-11-22(19)10-6-12-26(14-22)18(27)13-15-7-4-5-8-17(15)29-3/h4-5,7-8H,6,9-14H2,1-3H3,(H,23,24,28).
What are the key properties of 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one?
2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]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, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1'-[2-(2-methoxyphenyl)acetyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one is sourced from PubChem (CID 154817867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).