4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine

C30H38N4 — CID 142350143

IUPAC4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine
SMILESC#Cc1ccc(C2CCN(C(=C)C3=CC(c4n[nH]c(CCC)n4)C(C(C)C)C=C3C)CC2)cc1
InChIInChI=1S/C30H38N4/c1-7-9-29-31-30(33-32-29)28-19-27(21(5)18-26(28)20(3)4)22(6)34-16-14-25(15-17-34)24-12-10-23(8-2)11-13-24/h2,10-13,18-20,25-26,28H,6-7,9,14-17H2,1,3-5H3,(H,31,32,33)
InChIKeyNSCWTKGFQJDDFF-UHFFFAOYSA-N
MW454.66 g/mol
LogP6.37
Rot. Bonds7

About 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine

4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine (PubChem CID 142350143) has the molecular formula C30H38N4 and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine
PubChem CID142350143
Molecular FormulaC30H38N4
Molecular Weight454.66 g/mol
Exact Mass454.31
IUPAC Name4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine
SMILESC#Cc1ccc(C2CCN(C(=C)C3=CC(c4n[nH]c(CCC)n4)C(C(C)C)C=C3C)CC2)cc1
InChIInChI=1S/C30H38N4/c1-7-9-29-31-30(33-32-29)28-19-27(21(5)18-26(28)20(3)4)22(6)34-16-14-25(15-17-34)24-12-10-23(8-2)11-13-24/h2,10-13,18-20,25-26,28H,6-7,9,14-17H2,1,3-5H3,(H,31,32,33)
InChIKeyNSCWTKGFQJDDFF-UHFFFAOYSA-N
XLogP6.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine?
The IUPAC name of 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine (CID 142350143) is 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine.
What is the SMILES notation for 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine?
The canonical SMILES for 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine is C#Cc1ccc(C2CCN(C(=C)C3=CC(c4n[nH]c(CCC)n4)C(C(C)C)C=C3C)CC2)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine?
The InChIKey is NSCWTKGFQJDDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4/c1-7-9-29-31-30(33-32-29)28-19-27(21(5)18-26(28)20(3)4)22(6)34-16-14-25(15-17-34)24-12-10-23(8-2)11-13-24/h2,10-13,18-20,25-26,28H,6-7,9,14-17H2,1,3-5H3,(H,31,32,33).
What are the key properties of 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine?
4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine has a molecular weight of 454.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-1-[1-[6-methyl-4-propan-2-yl-3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexa-1,5-dien-1-yl]ethenyl]piperidine is sourced from PubChem (CID 142350143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).