[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate

C44H49BrN10O8 — CID 153317882

IUPAC[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
SMILESCOc1cccc(CN(CCOC(=O)C(C)OC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1
InChIInChI=1S/C44H49BrN10O8/c1-29(63-39(57)13-12-38(56)55-19-16-48-43(55)51-35-10-11-36-41(40(35)45)47-15-14-46-36)42(58)62-23-21-54(28-30-6-5-7-33(24-30)60-2)44(59)52-34-9-8-31(32-26-49-50-27-32)25-37(34)61-22-20-53-17-3-4-18-53/h5-11,14-15,24-27,29H,3-4,12-13,16-23,28H2,1-2H3,(H,48,51)(H,49,50)(H,52,59)
InChIKeyTWQVLOLKOBNKAB-UHFFFAOYSA-N
MW925.84 g/mol
LogP5.87
Rot. Bonds18

About [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate

[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate (PubChem CID 153317882) has the molecular formula C44H49BrN10O8 and a molecular weight of 925.84 g/mol. Its IUPAC name is [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
PubChem CID153317882
Molecular FormulaC44H49BrN10O8
Molecular Weight925.84 g/mol
Exact Mass924.29
IUPAC Name[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
SMILESCOc1cccc(CN(CCOC(=O)C(C)OC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1
InChIInChI=1S/C44H49BrN10O8/c1-29(63-39(57)13-12-38(56)55-19-16-48-43(55)51-35-10-11-36-41(40(35)45)47-15-14-46-36)42(58)62-23-21-54(28-30-6-5-7-33(24-30)60-2)44(59)52-34-9-8-31(32-26-49-50-27-32)25-37(34)61-22-20-53-17-3-4-18-53/h5-11,14-15,24-27,29H,3-4,12-13,16-23,28H2,1-2H3,(H,48,51)(H,49,50)(H,52,59)
InChIKeyTWQVLOLKOBNKAB-UHFFFAOYSA-N
XLogP5.87
TPSA205.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.84
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
The IUPAC name of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate (CID 153317882) is [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate.
What is the SMILES notation for [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
The canonical SMILES for [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate is COc1cccc(CN(CCOC(=O)C(C)OC(=O)CCC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1.
What is the InChIKey of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
The InChIKey is TWQVLOLKOBNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49BrN10O8/c1-29(63-39(57)13-12-38(56)55-19-16-48-43(55)51-35-10-11-36-41(40(35)45)47-15-14-46-36)42(58)62-23-21-54(28-30-6-5-7-33(24-30)60-2)44(59)52-34-9-8-31(32-26-49-50-27-32)25-37(34)61-22-20-53-17-3-4-18-53/h5-11,14-15,24-27,29H,3-4,12-13,16-23,28H2,1-2H3,(H,48,51)(H,49,50)(H,52,59).
What are the key properties of [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate?
[1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate has a molecular weight of 925.84 g/mol, XLogP of 5.87, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 153317882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).