[3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate

C43H40N4O4 — CID 87440823

IUPAC[3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate
SMILESCc1cc(Nc2c(C)cccc2C(=O)OC(=O)c2cccc(C)c2Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)cnc1-c1ccccc1
InChIInChI=1S/C43H40N4O4/c1-26(2)50-35-18-12-17-32(23-35)39-30(6)22-34(25-45-39)47-41-28(4)14-11-20-37(41)43(49)51-42(48)36-19-10-13-27(3)40(36)46-33-21-29(5)38(44-24-33)31-15-8-7-9-16-31/h7-26,46-47H,1-6H3
InChIKeyCRYUTCGTLRNNOJ-UHFFFAOYSA-N
MW676.82 g/mol
LogP10.32
Rot. Bonds10

About [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate

[3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate (PubChem CID 87440823) has the molecular formula C43H40N4O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate.

Molecular Properties

Compound Name[3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate
PubChem CID87440823
Molecular FormulaC43H40N4O4
Molecular Weight676.82 g/mol
Exact Mass676.30
IUPAC Name[3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate
SMILESCc1cc(Nc2c(C)cccc2C(=O)OC(=O)c2cccc(C)c2Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)cnc1-c1ccccc1
InChIInChI=1S/C43H40N4O4/c1-26(2)50-35-18-12-17-32(23-35)39-30(6)22-34(25-45-39)47-41-28(4)14-11-20-37(41)43(49)51-42(48)36-19-10-13-27(3)40(36)46-33-21-29(5)38(44-24-33)31-15-8-7-9-16-31/h7-26,46-47H,1-6H3
InChIKeyCRYUTCGTLRNNOJ-UHFFFAOYSA-N
XLogP10.32
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate?
The IUPAC name of [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate (CID 87440823) is [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate.
What is the SMILES notation for [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate?
The canonical SMILES for [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate is Cc1cc(Nc2c(C)cccc2C(=O)OC(=O)c2cccc(C)c2Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)cnc1-c1ccccc1.
What is the InChIKey of [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate?
The InChIKey is CRYUTCGTLRNNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O4/c1-26(2)50-35-18-12-17-32(23-35)39-30(6)22-34(25-45-39)47-41-28(4)14-11-20-37(41)43(49)51-42(48)36-19-10-13-27(3)40(36)46-33-21-29(5)38(44-24-33)31-15-8-7-9-16-31/h7-26,46-47H,1-6H3.
What are the key properties of [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate?
[3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate has a molecular weight of 676.82 g/mol, XLogP of 10.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoyl] 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoate is sourced from PubChem (CID 87440823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).