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

C28H28N4O — CID 25060655

IUPACN-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(N(C)C)cc3)c2)c1
InChIInChI=1S/C28H28N4O/c1-19-12-20(2)14-23(13-19)24-15-26(27(30-18-24)22-6-5-11-29-17-22)28(33)31-16-21-7-9-25(10-8-21)32(3)4/h5-15,17-18H,16H2,1-4H3,(H,31,33)
InChIKeyRMNQJSGVCQSPSE-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.42
Rot. Bonds6

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

N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 25060655) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
PubChem CID25060655
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide
SMILESCc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(N(C)C)cc3)c2)c1
InChIInChI=1S/C28H28N4O/c1-19-12-20(2)14-23(13-19)24-15-26(27(30-18-24)22-6-5-11-29-17-22)28(33)31-16-21-7-9-25(10-8-21)32(3)4/h5-15,17-18H,16H2,1-4H3,(H,31,33)
InChIKeyRMNQJSGVCQSPSE-UHFFFAOYSA-N
XLogP5.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide (CID 25060655) is N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide is Cc1cc(C)cc(-c2cnc(-c3cccnc3)c(C(=O)NCc3ccc(N(C)C)cc3)c2)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is RMNQJSGVCQSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-19-12-20(2)14-23(13-19)24-15-26(27(30-18-24)22-6-5-11-29-17-22)28(33)31-16-21-7-9-25(10-8-21)32(3)4/h5-15,17-18H,16H2,1-4H3,(H,31,33).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5-dimethylphenyl)-2-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 25060655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).