5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile

C22H26N4O3 — CID 167900227

IUPAC5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)N1CCN(C(=O)CCCC#N)CC(O)C1
InChIInChI=1S/C22H26N4O3/c1-16-19(13-20(24-16)17-7-3-2-4-8-17)22(29)26-12-11-25(14-18(27)15-26)21(28)9-5-6-10-23/h2-4,7-8,13,18,24,27H,5-6,9,11-12,14-15H2,1H3
InChIKeyIGFOHJDJUWJDLS-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.33
Rot. Bonds5

About 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile

5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile (PubChem CID 167900227) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile.

Molecular Properties

Compound Name5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile
PubChem CID167900227
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)N1CCN(C(=O)CCCC#N)CC(O)C1
InChIInChI=1S/C22H26N4O3/c1-16-19(13-20(24-16)17-7-3-2-4-8-17)22(29)26-12-11-25(14-18(27)15-26)21(28)9-5-6-10-23/h2-4,7-8,13,18,24,27H,5-6,9,11-12,14-15H2,1H3
InChIKeyIGFOHJDJUWJDLS-UHFFFAOYSA-N
XLogP2.33
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile?
The IUPAC name of 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile (CID 167900227) is 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile.
What is the SMILES notation for 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile?
The canonical SMILES for 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile is Cc1[nH]c(-c2ccccc2)cc1C(=O)N1CCN(C(=O)CCCC#N)CC(O)C1.
What is the InChIKey of 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile?
The InChIKey is IGFOHJDJUWJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16-19(13-20(24-16)17-7-3-2-4-8-17)22(29)26-12-11-25(14-18(27)15-26)21(28)9-5-6-10-23/h2-4,7-8,13,18,24,27H,5-6,9,11-12,14-15H2,1H3.
What are the key properties of 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile?
5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile has a molecular weight of 394.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-4-(2-methyl-5-phenyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-5-oxopentanenitrile is sourced from PubChem (CID 167900227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).