N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide

C27H25N3O3 — CID 46195690

IUPACN-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIInChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31)
InChIKeyXCQCUCGCJIZYMG-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.07
Rot. Bonds7

About N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide

N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide (PubChem CID 46195690) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide.

Molecular Properties

Compound NameN-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
PubChem CID46195690
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIInChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31)
InChIKeyXCQCUCGCJIZYMG-UHFFFAOYSA-N
XLogP5.07
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide?
The IUPAC name of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide (CID 46195690) is N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide.
What is the SMILES notation for N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide?
The canonical SMILES for N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide is COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC.
What is the InChIKey of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide?
The InChIKey is XCQCUCGCJIZYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31).
What are the key properties of N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide?
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5-(5-methyl-3-pyridinyl)-2-phenylbenzamide is sourced from PubChem (CID 46195690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).