5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid

C22H28N4O3 — CID 163310429

IUPAC5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCCC3(CCc4cnc(N(C)C)nc43)C2)cc1C(=O)O
InChIInChI=1S/C22H28N4O3/c1-25(2)21-23-12-16-7-9-22(19(16)24-21)8-4-10-26(14-22)13-15-5-6-18(29-3)17(11-15)20(27)28/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,27,28)
InChIKeyQZGZOCBIQVKKLV-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.73
Rot. Bonds5

About 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid

5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid (PubChem CID 163310429) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid
PubChem CID163310429
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCCC3(CCc4cnc(N(C)C)nc43)C2)cc1C(=O)O
InChIInChI=1S/C22H28N4O3/c1-25(2)21-23-12-16-7-9-22(19(16)24-21)8-4-10-26(14-22)13-15-5-6-18(29-3)17(11-15)20(27)28/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,27,28)
InChIKeyQZGZOCBIQVKKLV-UHFFFAOYSA-N
XLogP2.73
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
CID 163306024
3-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]propanoic acid
CID 135088105
6-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]pyridine-2-carboxylic acid
CID 135091937
4-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]butanoic acid
CID 135098208
1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
CID 135089416
N,N-dimethyl-1'-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135105005
1'-(3-methoxypropyl)-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135095110
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-[1-(hydroxymethyl)cyclopropyl]methanone
CID 164698444
N,N-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135107490
N,N-dimethyl-1'-(2-morpholin-4-ylethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135112937
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135098870
5-[[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 97123499

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid (CID 163310429) is 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCCC3(CCc4cnc(N(C)C)nc43)C2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is QZGZOCBIQVKKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(2)21-23-12-16-7-9-22(19(16)24-21)8-4-10-26(14-22)13-15-5-6-18(29-3)17(11-15)20(27)28/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,27,28).
What are the key properties of 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid?
5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 163310429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).