N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide

C28H27N3O3 — CID 24896566

IUPACN-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-18-10-19(2)12-22(11-18)23-14-24(27(30-17-23)21-6-5-9-29-16-21)28(32)31-15-20-7-8-25(33-3)26(13-20)34-4/h5-14,16-17H,15H2,1-4H3,(H,31,32)
InChIKeyYQNOMGKXEKEYIB-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.37
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 24896566) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
PubChem CID24896566
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-18-10-19(2)12-22(11-18)23-14-24(27(30-17-23)21-6-5-9-29-16-21)28(32)31-15-20-7-8-25(33-3)26(13-20)34-4/h5-14,16-17H,15H2,1-4H3,(H,31,32)
InChIKeyYQNOMGKXEKEYIB-UHFFFAOYSA-N
XLogP5.37
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide (CID 24896566) is N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3)cnc2-c2cccnc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is YQNOMGKXEKEYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-10-19(2)12-22(11-18)23-14-24(27(30-17-23)21-6-5-9-29-16-21)28(32)31-15-20-7-8-25(33-3)26(13-20)34-4/h5-14,16-17H,15H2,1-4H3,(H,31,32).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 24896566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).