1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane

C36H43N3 — CID 59037165

IUPAC1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane
SMILESCc1cc(-c2cccc(CN3CCCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
InChIInChI=1S/C36H43N3/c1-25-17-34(18-26(2)29(25)5)33-10-7-9-31(21-33)23-38-13-8-14-39(16-15-38)24-32-11-12-37-36(22-32)35-19-27(3)30(6)28(4)20-35/h7,9-12,17-22H,8,13-16,23-24H2,1-6H3
InChIKeyQGLIZFONORGPAE-UHFFFAOYSA-N
MW517.76 g/mol
LogP7.97
Rot. Bonds6

About 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane

1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane (PubChem CID 59037165) has the molecular formula C36H43N3 and a molecular weight of 517.76 g/mol. Its IUPAC name is 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane
PubChem CID59037165
Molecular FormulaC36H43N3
Molecular Weight517.76 g/mol
Exact Mass517.35
IUPAC Name1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane
SMILESCc1cc(-c2cccc(CN3CCCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C
InChIInChI=1S/C36H43N3/c1-25-17-34(18-26(2)29(25)5)33-10-7-9-31(21-33)23-38-13-8-14-39(16-15-38)24-32-11-12-37-36(22-32)35-19-27(3)30(6)28(4)20-35/h7,9-12,17-22H,8,13-16,23-24H2,1-6H3
InChIKeyQGLIZFONORGPAE-UHFFFAOYSA-N
XLogP7.97
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane (CID 59037165) is 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane is Cc1cc(-c2cccc(CN3CCCN(Cc4ccnc(-c5cc(C)c(C)c(C)c5)c4)CC3)c2)cc(C)c1C.
What is the InChIKey of 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane?
The InChIKey is QGLIZFONORGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3/c1-25-17-34(18-26(2)29(25)5)33-10-7-9-31(21-33)23-38-13-8-14-39(16-15-38)24-32-11-12-37-36(22-32)35-19-27(3)30(6)28(4)20-35/h7,9-12,17-22H,8,13-16,23-24H2,1-6H3.
What are the key properties of 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane?
1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane has a molecular weight of 517.76 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane is sourced from PubChem (CID 59037165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).