2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile

C31H36N6O — CID 134513682

IUPAC2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)ccc3C)CC2)n1
InChIInChI=1S/C31H36N6O/c1-24-11-12-26(23-34-15-17-35(18-16-34)29-9-4-3-8-27(29)22-32)21-28(24)31(38)37-14-6-13-36(19-20-37)30-10-5-7-25(2)33-30/h3-5,7-12,21H,6,13-20,23H2,1-2H3
InChIKeyHXJYMKXBMNYBNI-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.24
Rot. Bonds5

About 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134513682) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134513682
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESCc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)ccc3C)CC2)n1
InChIInChI=1S/C31H36N6O/c1-24-11-12-26(23-34-15-17-35(18-16-34)29-9-4-3-8-27(29)22-32)21-28(24)31(38)37-14-6-13-36(19-20-37)30-10-5-7-25(2)33-30/h3-5,7-12,21H,6,13-20,23H2,1-2H3
InChIKeyHXJYMKXBMNYBNI-UHFFFAOYSA-N
XLogP4.24
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 134513916
2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 134500174
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
CID 134513872
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191
[4-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]methanone
CID 134513983
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile (CID 134513682) is 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile is Cc1cccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)ccc3C)CC2)n1.
What is the InChIKey of 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is HXJYMKXBMNYBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-24-11-12-26(23-34-15-17-35(18-16-34)29-9-4-3-8-27(29)22-32)21-28(24)31(38)37-14-6-13-36(19-20-37)30-10-5-7-25(2)33-30/h3-5,7-12,21H,6,13-20,23H2,1-2H3.
What are the key properties of 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 508.67 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134513682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).