4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C27H30N4O2 — CID 37279739

IUPAC4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c2C)cc1
InChIInChI=1S/C27H30N4O2/c1-20-17-26(21(2)31(20)24-9-11-25(33-3)12-10-24)27(32)30-14-4-13-29(15-16-30)19-23-7-5-22(18-28)6-8-23/h5-12,17H,4,13-16,19H2,1-3H3
InChIKeyARPTZBTYTVWOIH-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.32
Rot. Bonds5

About 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37279739) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37279739
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c2C)cc1
InChIInChI=1S/C27H30N4O2/c1-20-17-26(21(2)31(20)24-9-11-25(33-3)12-10-24)27(32)30-14-4-13-29(15-16-30)19-23-7-5-22(18-28)6-8-23/h5-12,17H,4,13-16,19H2,1-3H3
InChIKeyARPTZBTYTVWOIH-UHFFFAOYSA-N
XLogP4.32
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 78863289
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342307
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173
[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55972979
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37279739) is 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is COc1ccc(-n2c(C)cc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)c2C)cc1.
What is the InChIKey of 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is ARPTZBTYTVWOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20-17-26(21(2)31(20)24-9-11-25(33-3)12-10-24)27(32)30-14-4-13-29(15-16-30)19-23-7-5-22(18-28)6-8-23/h5-12,17H,4,13-16,19H2,1-3H3.
What are the key properties of 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 442.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37279739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).