(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile

C25H30N4O2 — CID 86840309

IUPAC(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)CC2c2ccccc2)c(C)n1CC(C)C
InChIInChI=1S/C25H30N4O2/c1-17(2)16-29-18(3)12-21(19(29)4)13-22(15-26)25(31)28-11-10-27-24(30)14-23(28)20-8-6-5-7-9-20/h5-9,12-13,17,23H,10-11,14,16H2,1-4H3,(H,27,30)/b22-13-
InChIKeyDFCLPUJXCMJNTE-XKZIYDEJSA-N
MW418.54 g/mol
LogP3.76
Rot. Bonds5

About (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile

(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile (PubChem CID 86840309) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile
PubChem CID86840309
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)CC2c2ccccc2)c(C)n1CC(C)C
InChIInChI=1S/C25H30N4O2/c1-17(2)16-29-18(3)12-21(19(29)4)13-22(15-26)25(31)28-11-10-27-24(30)14-23(28)20-8-6-5-7-9-20/h5-9,12-13,17,23H,10-11,14,16H2,1-4H3,(H,27,30)/b22-13-
InChIKeyDFCLPUJXCMJNTE-XKZIYDEJSA-N
XLogP3.76
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile (CID 86840309) is (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)CC2c2ccccc2)c(C)n1CC(C)C.
What is the InChIKey of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile?
The InChIKey is DFCLPUJXCMJNTE-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17(2)16-29-18(3)12-21(19(29)4)13-22(15-26)25(31)28-11-10-27-24(30)14-23(28)20-8-6-5-7-9-20/h5-9,12-13,17,23H,10-11,14,16H2,1-4H3,(H,27,30)/b22-13-.
What are the key properties of (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile?
(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile has a molecular weight of 418.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 86840309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).