4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide

C29H23N3O2 — CID 155316047

IUPAC4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide
SMILESC#Cc1ccc(C(=O)NC2(c3ccc(-c4cccc(-c5cccc(OC)n5)n4)cc3)CC2)cc1
InChIInChI=1S/C29H23N3O2/c1-3-20-10-12-22(13-11-20)28(33)32-29(18-19-29)23-16-14-21(15-17-23)24-6-4-7-25(30-24)26-8-5-9-27(31-26)34-2/h1,4-17H,18-19H2,2H3,(H,32,33)
InChIKeyGHESYSLCCZOMJP-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.22
Rot. Bonds6

About 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide

4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide (PubChem CID 155316047) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide.

Molecular Properties

Compound Name4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide
PubChem CID155316047
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide
SMILESC#Cc1ccc(C(=O)NC2(c3ccc(-c4cccc(-c5cccc(OC)n5)n4)cc3)CC2)cc1
InChIInChI=1S/C29H23N3O2/c1-3-20-10-12-22(13-11-20)28(33)32-29(18-19-29)23-16-14-21(15-17-23)24-6-4-7-25(30-24)26-8-5-9-27(31-26)34-2/h1,4-17H,18-19H2,2H3,(H,32,33)
InChIKeyGHESYSLCCZOMJP-UHFFFAOYSA-N
XLogP5.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(6-methoxy-2-pyridinyl)phenyl]benzoate
CID 171697651
4-ethynyl-N-[1-[4-[2-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]benzamide
CID 155317109
N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
4-(6-methoxy-2-pyridinyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide
CID 118767079
N-[1-[4-[4-amino-6-(trifluoromethoxy)-3-pyridinyl]phenyl]cyclopropyl]-4-methoxybenzamide
CID 155316043
N-[1-(4-methoxyphenyl)cyclopropyl]thiophene-2-carboxamide
CID 113091117
4-cyano-N-[1-[4-[6-(2-fluoroethoxy)pyridazin-3-yl]phenyl]cyclobutyl]benzamide
CID 142593486
(3-hydroxyazetidin-1-yl)-[3-(6-methoxy-2-pyridinyl)phenyl]methanone
CID 118772155
N-[1-[4-(3-amino-5-methoxy-2-pyridinyl)phenyl]cyclopropyl]-4-chlorobenzamide
CID 155315970
N-[1-(4-methoxyphenyl)cyclopropyl]-2-phenoxyacetamide
CID 113091147
N-[1-(3-chlorophenyl)cyclopropyl]-4-methylbenzamide
CID 110440424
2-hydroxy-4-methoxy-N-[1-(4-methoxyphenyl)cyclopropyl]benzamide
CID 139011396

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide?
The IUPAC name of 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide (CID 155316047) is 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide.
What is the SMILES notation for 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide?
The canonical SMILES for 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide is C#Cc1ccc(C(=O)NC2(c3ccc(-c4cccc(-c5cccc(OC)n5)n4)cc3)CC2)cc1.
What is the InChIKey of 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide?
The InChIKey is GHESYSLCCZOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-3-20-10-12-22(13-11-20)28(33)32-29(18-19-29)23-16-14-21(15-17-23)24-6-4-7-25(30-24)26-8-5-9-27(31-26)34-2/h1,4-17H,18-19H2,2H3,(H,32,33).
What are the key properties of 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide?
4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-[1-[4-[6-(6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]cyclopropyl]benzamide is sourced from PubChem (CID 155316047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).