(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide

C26H35N5O2 — CID 55634086

IUPAC(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCCN2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C26H35N5O2/c1-20-16-23(22(3)31(20)21(2)19-33-4)17-24(18-27)26(32)28-10-11-29-12-14-30(15-13-29)25-8-6-5-7-9-25/h5-9,16-17,21H,10-15,19H2,1-4H3,(H,28,32)/b24-17-
InChIKeyBBSBTTCHHNVPIB-ULJHMMPZSA-N
MW449.60 g/mol
LogP3.16
Rot. Bonds9

About (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide (PubChem CID 55634086) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
PubChem CID55634086
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCCN2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C26H35N5O2/c1-20-16-23(22(3)31(20)21(2)19-33-4)17-24(18-27)26(32)28-10-11-29-12-14-30(15-13-29)25-8-6-5-7-9-25/h5-9,16-17,21H,10-15,19H2,1-4H3,(H,28,32)/b24-17-
InChIKeyBBSBTTCHHNVPIB-ULJHMMPZSA-N
XLogP3.16
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76862104
(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60602137
(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60565592
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
2-cyano-N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76869078
(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
CID 55456111
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide (CID 55634086) is (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide is COCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCCN2CCN(c3ccccc3)CC2)c1C.
What is the InChIKey of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is BBSBTTCHHNVPIB-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-20-16-23(22(3)31(20)21(2)19-33-4)17-24(18-27)26(32)28-10-11-29-12-14-30(15-13-29)25-8-6-5-7-9-25/h5-9,16-17,21H,10-15,19H2,1-4H3,(H,28,32)/b24-17-.
What are the key properties of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 449.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 55634086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).