1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane

C26H29ClN4 — CID 142889914

IUPAC1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane
SMILESCC.CN1CCCN(c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cn2)CC1
InChIInChI=1S/C24H23ClN4.C2H6/c1-28-13-2-14-29(16-15-28)24-12-4-19(17-27-24)3-10-23-11-7-21(18-26-23)20-5-8-22(25)9-6-20;1-2/h4-9,11-12,17-18H,2,13-16H2,1H3;1-2H3
InChIKeyZWHZTKSDWMRVHA-UHFFFAOYSA-N
MW433.00 g/mol
LogP5.36
Rot. Bonds2

About 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane (PubChem CID 142889914) has the molecular formula C26H29ClN4 and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane.

Molecular Properties

Compound Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane
PubChem CID142889914
Molecular FormulaC26H29ClN4
Molecular Weight433.00 g/mol
Exact Mass432.21
IUPAC Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane
SMILESCC.CN1CCCN(c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cn2)CC1
InChIInChI=1S/C24H23ClN4.C2H6/c1-28-13-2-14-29(16-15-28)24-12-4-19(17-27-24)3-10-23-11-7-21(18-26-23)20-5-8-22(25)9-6-20;1-2/h4-9,11-12,17-18H,2,13-16H2,1H3;1-2H3
InChIKeyZWHZTKSDWMRVHA-UHFFFAOYSA-N
XLogP5.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane?
The IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane (CID 142889914) is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane.
What is the SMILES notation for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane?
The canonical SMILES for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane is CC.CN1CCCN(c2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cn2)CC1.
What is the InChIKey of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane?
The InChIKey is ZWHZTKSDWMRVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4.C2H6/c1-28-13-2-14-29(16-15-28)24-12-4-19(17-27-24)3-10-23-11-7-21(18-26-23)20-5-8-22(25)9-6-20;1-2/h4-9,11-12,17-18H,2,13-16H2,1H3;1-2H3.
What are the key properties of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane?
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane has a molecular weight of 433.00 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-4-methyl-1,4-diazepane;ethane is sourced from PubChem (CID 142889914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).