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

C25H40N4O2 — CID 76869078

IUPAC2-cyano-N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(C=C(C#N)C(=O)NCC(C)(C)N2CC(C)CC(C)C2)c1C
InChIInChI=1S/C25H40N4O2/c1-17-9-18(2)14-28(13-17)25(6,7)16-27-24(30)23(12-26)11-22-10-19(3)29(21(22)5)20(4)15-31-8/h10-11,17-18,20H,9,13-16H2,1-8H3,(H,27,30)
InChIKeyHZJWFSOZFQORAI-UHFFFAOYSA-N
MW428.62 g/mol
LogP4.09
Rot. Bonds8

About 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

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 (PubChem CID 76869078) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyano-N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID76869078
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name2-cyano-N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(C=C(C#N)C(=O)NCC(C)(C)N2CC(C)CC(C)C2)c1C
InChIInChI=1S/C25H40N4O2/c1-17-9-18(2)14-28(13-17)25(6,7)16-27-24(30)23(12-26)11-22-10-19(3)29(21(22)5)20(4)15-31-8/h10-11,17-18,20H,9,13-16H2,1-8H3,(H,27,30)
InChIKeyHZJWFSOZFQORAI-UHFFFAOYSA-N
XLogP4.09
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
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-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60565592
(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
(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-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949034
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949049

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)n1c(C)cc(C=C(C#N)C(=O)NCC(C)(C)N2CC(C)CC(C)C2)c1C.
What is the InChIKey of 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?
The InChIKey is HZJWFSOZFQORAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-17-9-18(2)14-28(13-17)25(6,7)16-27-24(30)23(12-26)11-22-10-19(3)29(21(22)5)20(4)15-31-8/h10-11,17-18,20H,9,13-16H2,1-8H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 428.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76869078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).