1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C48H58BrN9O6 — CID 163673499

IUPAC1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCOC(C)C(=O)C(C)C(C)C(=O)C(C)(C)CC(C)(C)CC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C48H58BrN9O6/c1-30(31(2)44(61)48(6,7)29-47(4,5)25-40(59)58-21-20-52-45(58)56-38-16-17-39-42(41(38)49)51-19-18-50-39)43(60)32(3)64-23-22-57(28-33-10-9-11-37(24-33)63-8)46(62)55-36-14-12-34(13-15-36)35-26-53-54-27-35/h9-19,24,26-27,30-32H,20-23,25,28-29H2,1-8H3,(H,52,56)(H,53,54)(H,55,62)
InChIKeyJEPPSNFUQLPRCA-UHFFFAOYSA-N
MW936.95 g/mol
LogP8.78
Rot. Bonds19

About 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 163673499) has the molecular formula C48H58BrN9O6 and a molecular weight of 936.95 g/mol. Its IUPAC name is 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID163673499
Molecular FormulaC48H58BrN9O6
Molecular Weight936.95 g/mol
Exact Mass935.37
IUPAC Name1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCOC(C)C(=O)C(C)C(C)C(=O)C(C)(C)CC(C)(C)CC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C48H58BrN9O6/c1-30(31(2)44(61)48(6,7)29-47(4,5)25-40(59)58-21-20-52-45(58)56-38-16-17-39-42(41(38)49)51-19-18-50-39)43(60)32(3)64-23-22-57(28-33-10-9-11-37(24-33)63-8)46(62)55-36-14-12-34(13-15-36)35-26-53-54-27-35/h9-19,24,26-27,30-32H,20-23,25,28-29H2,1-8H3,(H,52,56)(H,53,54)(H,55,62)
InChIKeyJEPPSNFUQLPRCA-UHFFFAOYSA-N
XLogP8.78
TPSA184.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.95
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 163673499) is 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCOC(C)C(=O)C(C)C(C)C(=O)C(C)(C)CC(C)(C)CC(=O)N2CCN=C2Nc2ccc3nccnc3c2Br)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is JEPPSNFUQLPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58BrN9O6/c1-30(31(2)44(61)48(6,7)29-47(4,5)25-40(59)58-21-20-52-45(58)56-38-16-17-39-42(41(38)49)51-19-18-50-39)43(60)32(3)64-23-22-57(28-33-10-9-11-37(24-33)63-8)46(62)55-36-14-12-34(13-15-36)35-26-53-54-27-35/h9-19,24,26-27,30-32H,20-23,25,28-29H2,1-8H3,(H,52,56)(H,53,54)(H,55,62).
What are the key properties of 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 936.95 g/mol, XLogP of 8.78, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[11-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4,5,7,7,9,9-hexamethyl-3,6,11-trioxoundecan-2-yl]oxyethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 163673499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).