tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one

C49H54N8O9 — CID 158140972

IUPACtert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
SMILESCCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2CO)c1
InChIInChI=1S/C28H32N4O6.C21H22N4O3/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4;1-28-20-4-2-3-15(9-20)12-24-19(14-26)13-25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17/h7-15,17,24H,6,16,18H2,1-5H3;2-11,19,26H,12-14H2,1H3,(H,22,23)
InChIKeyFTXXVTBXEKTYNN-UHFFFAOYSA-N
MW899.02 g/mol
LogP7.60
Rot. Bonds13

About tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one

tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one (PubChem CID 158140972) has the molecular formula C49H54N8O9 and a molecular weight of 899.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
PubChem CID158140972
Molecular FormulaC49H54N8O9
Molecular Weight899.02 g/mol
Exact Mass898.40
IUPAC Nametert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
SMILESCCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2CO)c1
InChIInChI=1S/C28H32N4O6.C21H22N4O3/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4;1-28-20-4-2-3-15(9-20)12-24-19(14-26)13-25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17/h7-15,17,24H,6,16,18H2,1-5H3;2-11,19,26H,12-14H2,1H3,(H,22,23)
InChIKeyFTXXVTBXEKTYNN-UHFFFAOYSA-N
XLogP7.60
TPSA184.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.02
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one with MolForge

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Related Compounds

tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;deuterioethane;4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;2,2,2-trifluoroacetaldehyde
CID 159545341
1-[(2-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 118238957
4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 121473151
1-[(3-methoxyphenyl)methyl]-2-oxo-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylic acid
CID 121473153
5-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-2,4-dione
CID 121473158
4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 121473166
4-[4-[4-Ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylic acid
CID 121473203
Tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
CID 121473206
ethyl 1-[(3-methoxyphenyl)methyl]-2-oxo-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylate
CID 121479524
(4R)-4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 121479527
Tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
CID 121479559
ethyl 2-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidine-4-carboxylate
CID 155002759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
The IUPAC name of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one (CID 158140972) is tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one.
What is the SMILES notation for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
The canonical SMILES for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one is CCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC2CO)c1.
What is the InChIKey of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
The InChIKey is FTXXVTBXEKTYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6.C21H22N4O3/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4;1-28-20-4-2-3-15(9-20)12-24-19(14-26)13-25(21(24)27)18-7-5-16(6-8-18)17-10-22-23-11-17/h7-15,17,24H,6,16,18H2,1-5H3;2-11,19,26H,12-14H2,1H3,(H,22,23).
What are the key properties of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one?
tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one has a molecular weight of 899.02 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;4-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 158140972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).