[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane

C45H38BBr3N4O12 — CID 163596737

IUPAC[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane
SMILESBrB(Br)Br.COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(O)c(OC=O)c3)cc2)n1.COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(OC)c(OC=O)c3)cc2)n1
InChIInChI=1S/C23H20N2O6.C22H18N2O6.BBr3/c1-29-19-11-10-17(12-20(19)31-14-26)15-6-8-16(9-7-15)18(27)13-22(28)24-21-4-3-5-23(25-21)30-2;1-29-22-4-2-3-20(24-22)23-21(28)12-18(27)15-7-5-14(6-8-15)16-9-10-17(26)19(11-16)30-13-25;2-1(3)4/h3-12,14H,13H2,1-2H3,(H,24,25,28);2-11,13,26H,12H2,1H3,(H,23,24,28);
InChIKeyGUBRMYDIFLZWGD-UHFFFAOYSA-N
MW1077.34 g/mol
LogP8.88
Rot. Bonds17

About [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane

[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane (PubChem CID 163596737) has the molecular formula C45H38BBr3N4O12 and a molecular weight of 1077.34 g/mol. Its IUPAC name is [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane.

Molecular Properties

Compound Name[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane
PubChem CID163596737
Molecular FormulaC45H38BBr3N4O12
Molecular Weight1077.34 g/mol
Exact Mass1074.01
IUPAC Name[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane
SMILESBrB(Br)Br.COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(O)c(OC=O)c3)cc2)n1.COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(OC)c(OC=O)c3)cc2)n1
InChIInChI=1S/C23H20N2O6.C22H18N2O6.BBr3/c1-29-19-11-10-17(12-20(19)31-14-26)15-6-8-16(9-7-15)18(27)13-22(28)24-21-4-3-5-23(25-21)30-2;1-29-22-4-2-3-20(24-22)23-21(28)12-18(27)15-7-5-14(6-8-15)16-9-10-17(26)19(11-16)30-13-25;2-1(3)4/h3-12,14H,13H2,1-2H3,(H,24,25,28);2-11,13,26H,12H2,1H3,(H,23,24,28);
InChIKeyGUBRMYDIFLZWGD-UHFFFAOYSA-N
XLogP8.88
TPSA218.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.34
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate
CID 162769995
3-(3,4-dihydroxyphenyl)-N-(6-methoxy-2-pyridinyl)-3-oxopropanamide;2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]benzoic acid;3-(4-hydroxyphenyl)-N-(4-methoxy-2-pyridinyl)-3-oxopropanamide;2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]benzoic acid
CID 163845264
3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887229
3,4,5-trimethoxy-N-(6-methoxy-2-pyridinyl)benzamide
CID 171387606
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
3-[3-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887228
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
4-(3,4-dimethoxyphenyl)-N-[4-(4-hydroxyphenyl)-6-phenyl-2-pyridinyl]-4-oxobutanamide
CID 135407960
N-[6-(aminomethyl)-2-pyridinyl]-3,4-dimethoxybenzamide
CID 82343837
1-(6-methoxy-2-pyridinyl)-3-phenylpropane-1,3-dione
CID 156773654
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
methyl 4-[4-(6-methoxy-2-pyridinyl)phenyl]benzoate
CID 171697651

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane?
The IUPAC name of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane (CID 163596737) is [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane.
What is the SMILES notation for [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane?
The canonical SMILES for [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane is BrB(Br)Br.COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(O)c(OC=O)c3)cc2)n1.COc1cccc(NC(=O)CC(=O)c2ccc(-c3ccc(OC)c(OC=O)c3)cc2)n1.
What is the InChIKey of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane?
The InChIKey is GUBRMYDIFLZWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6.C22H18N2O6.BBr3/c1-29-19-11-10-17(12-20(19)31-14-26)15-6-8-16(9-7-15)18(27)13-22(28)24-21-4-3-5-23(25-21)30-2;1-29-22-4-2-3-20(24-22)23-21(28)12-18(27)15-7-5-14(6-8-15)16-9-10-17(26)19(11-16)30-13-25;2-1(3)4/h3-12,14H,13H2,1-2H3,(H,24,25,28);2-11,13,26H,12H2,1H3,(H,23,24,28);.
What are the key properties of [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane?
[2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane has a molecular weight of 1077.34 g/mol, XLogP of 8.88, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;[2-methoxy-5-[4-[3-[(6-methoxy-2-pyridinyl)amino]-3-oxopropanoyl]phenyl]phenyl] formate;tribromoborane is sourced from PubChem (CID 163596737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).