1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate

C45H44N6O10 — CID 159737919

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(-n3ccnc3)cc2)CN1Cc1ccc2c(c1)OCO2.O=C(O)C1CC(Oc2ccc(-n3ccnc3)cc2)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O5.C22H21N3O5/c1-28-23(27)20-11-19(31-18-5-3-17(4-6-18)25-9-8-24-14-25)13-26(20)12-16-2-7-21-22(10-16)30-15-29-21;26-22(27)19-10-18(30-17-4-2-16(3-5-17)24-8-7-23-13-24)12-25(19)11-15-1-6-20-21(9-15)29-14-28-20/h2-10,14,19-20H,11-13,15H2,1H3;1-9,13,18-19H,10-12,14H2,(H,26,27)
InChIKeyNCBNCYONPFFQFT-UHFFFAOYSA-N
MW828.88 g/mol
LogP5.50
Rot. Bonds12

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 159737919) has the molecular formula C45H44N6O10 and a molecular weight of 828.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate
PubChem CID159737919
Molecular FormulaC45H44N6O10
Molecular Weight828.88 g/mol
Exact Mass828.31
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(-n3ccnc3)cc2)CN1Cc1ccc2c(c1)OCO2.O=C(O)C1CC(Oc2ccc(-n3ccnc3)cc2)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O5.C22H21N3O5/c1-28-23(27)20-11-19(31-18-5-3-17(4-6-18)25-9-8-24-14-25)13-26(20)12-16-2-7-21-22(10-16)30-15-29-21;26-22(27)19-10-18(30-17-4-2-16(3-5-17)24-8-7-23-13-24)12-25(19)11-15-1-6-20-21(9-15)29-14-28-20/h2-10,14,19-20H,11-13,15H2,1H3;1-9,13,18-19H,10-12,14H2,(H,26,27)
InChIKeyNCBNCYONPFFQFT-UHFFFAOYSA-N
XLogP5.50
TPSA161.10 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate
CID 18629103
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
CID 22488475
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22488321
methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 56804659
5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979829
2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine
CID 18629056
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid
CID 20578921
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate (CID 159737919) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccc(-n3ccnc3)cc2)CN1Cc1ccc2c(c1)OCO2.O=C(O)C1CC(Oc2ccc(-n3ccnc3)cc2)CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is NCBNCYONPFFQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5.C22H21N3O5/c1-28-23(27)20-11-19(31-18-5-3-17(4-6-18)25-9-8-24-14-25)13-26(20)12-16-2-7-21-22(10-16)30-15-29-21;26-22(27)19-10-18(30-17-4-2-16(3-5-17)24-8-7-23-13-24)12-25(19)11-15-1-6-20-21(9-15)29-14-28-20/h2-10,14,19-20H,11-13,15H2,1H3;1-9,13,18-19H,10-12,14H2,(H,26,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 828.88 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 159737919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).