tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid

C50H56N4O6 — CID 68735959

IUPACtert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1cccc(OC(C)C)c1.Cc1cc(Nc2c(C)cccc2C(=O)OC(C)(C)C)cnc1-c1cccc(OC(C)C)c1
InChIInChI=1S/C27H32N2O3.C23H24N2O3/c1-17(2)31-22-12-9-11-20(15-22)24-19(4)14-21(16-28-24)29-25-18(3)10-8-13-23(25)26(30)32-27(5,6)7;1-14(2)28-19-9-6-8-17(12-19)21-16(4)11-18(13-24-21)25-22-15(3)7-5-10-20(22)23(26)27/h8-17,29H,1-7H3;5-14,25H,1-4H3,(H,26,27)
InChIKeyVHBAXKPJMBNXFG-UHFFFAOYSA-N
MW809.02 g/mol
LogP12.45
Rot. Bonds12

About tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid

tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 68735959) has the molecular formula C50H56N4O6 and a molecular weight of 809.02 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID68735959
Molecular FormulaC50H56N4O6
Molecular Weight809.02 g/mol
Exact Mass808.42
IUPAC Nametert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1cccc(OC(C)C)c1.Cc1cc(Nc2c(C)cccc2C(=O)OC(C)(C)C)cnc1-c1cccc(OC(C)C)c1
InChIInChI=1S/C27H32N2O3.C23H24N2O3/c1-17(2)31-22-12-9-11-20(15-22)24-19(4)14-21(16-28-24)29-25-18(3)10-8-13-23(25)26(30)32-27(5,6)7;1-14(2)28-19-9-6-8-17(12-19)21-16(4)11-18(13-24-21)25-22-15(3)7-5-10-20(22)23(26)27/h8-17,29H,1-7H3;5-14,25H,1-4H3,(H,26,27)
InChIKeyVHBAXKPJMBNXFG-UHFFFAOYSA-N
XLogP12.45
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 512.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid (CID 68735959) is tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid is Cc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1cccc(OC(C)C)c1.Cc1cc(Nc2c(C)cccc2C(=O)OC(C)(C)C)cnc1-c1cccc(OC(C)C)c1.
What is the InChIKey of tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is VHBAXKPJMBNXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3.C23H24N2O3/c1-17(2)31-22-12-9-11-20(15-22)24-19(4)14-21(16-28-24)29-25-18(3)10-8-13-23(25)26(30)32-27(5,6)7;1-14(2)28-19-9-6-8-17(12-19)21-16(4)11-18(13-24-21)25-22-15(3)7-5-10-20(22)23(26)27/h8-17,29H,1-7H3;5-14,25H,1-4H3,(H,26,27).
What are the key properties of tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 809.02 g/mol, XLogP of 12.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoate;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 68735959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).