3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid

C22H29N3O7 — CID 154916587

IUPAC3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid
SMILESCOc1ccc(-c2onc(N3CCN(CC4CC4)C(CCO)C3)c2C(=O)O)cc1.O=CO
InChIInChI=1S/C21H27N3O5.CH2O2/c1-28-17-6-4-15(5-7-17)19-18(21(26)27)20(22-29-19)24-10-9-23(12-14-2-3-14)16(13-24)8-11-25;2-1-3/h4-7,14,16,25H,2-3,8-13H2,1H3,(H,26,27);1H,(H,2,3)
InChIKeyFHCUDNDPPXMPGW-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.03
Rot. Bonds8

About 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid

3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid (PubChem CID 154916587) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid
PubChem CID154916587
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid
SMILESCOc1ccc(-c2onc(N3CCN(CC4CC4)C(CCO)C3)c2C(=O)O)cc1.O=CO
InChIInChI=1S/C21H27N3O5.CH2O2/c1-28-17-6-4-15(5-7-17)19-18(21(26)27)20(22-29-19)24-10-9-23(12-14-2-3-14)16(13-24)8-11-25;2-1-3/h4-7,14,16,25H,2-3,8-13H2,1H3,(H,26,27);1H,(H,2,3)
InChIKeyFHCUDNDPPXMPGW-UHFFFAOYSA-N
XLogP2.03
TPSA136.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 164693245
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-(2-cyclopropylmorpholin-4-yl)-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135088728
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163309584
3-[3-(2-methoxyethyl)piperidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 135102807
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135115014
[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135095143
N-cycloheptyl-5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxamide
CID 135117222
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 171316593
3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid
CID 171317391
5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163306699

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid?
The IUPAC name of 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid (CID 154916587) is 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid?
The canonical SMILES for 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid is COc1ccc(-c2onc(N3CCN(CC4CC4)C(CCO)C3)c2C(=O)O)cc1.O=CO.
What is the InChIKey of 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid?
The InChIKey is FHCUDNDPPXMPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.CH2O2/c1-28-17-6-4-15(5-7-17)19-18(21(26)27)20(22-29-19)24-10-9-23(12-14-2-3-14)16(13-24)8-11-25;2-1-3/h4-7,14,16,25H,2-3,8-13H2,1H3,(H,26,27);1H,(H,2,3).
What are the key properties of 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid?
3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid has a molecular weight of 447.49 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid;formic acid is sourced from PubChem (CID 154916587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).