(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C28H38N4O2 — CID 60602137

IUPAC(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-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)NCc2ccc(CN3CCCCCC3)cc2)c1C
InChIInChI=1S/C28H38N4O2/c1-21-15-26(23(3)32(21)22(2)20-34-4)16-27(17-29)28(33)30-18-24-9-11-25(12-10-24)19-31-13-7-5-6-8-14-31/h9-12,15-16,22H,5-8,13-14,18-20H2,1-4H3,(H,30,33)/b27-16-
InChIKeyUSERUAGSXIFXSP-YUMHPJSZSA-N
MW462.64 g/mol
LogP4.91
Rot. Bonds9

About (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 60602137) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID60602137
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-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)NCc2ccc(CN3CCCCCC3)cc2)c1C
InChIInChI=1S/C28H38N4O2/c1-21-15-26(23(3)32(21)22(2)20-34-4)16-27(17-29)28(33)30-18-24-9-11-25(12-10-24)19-31-13-7-5-6-8-14-31/h9-12,15-16,22H,5-8,13-14,18-20H2,1-4H3,(H,30,33)/b27-16-
InChIKeyUSERUAGSXIFXSP-YUMHPJSZSA-N
XLogP4.91
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.91
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

N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55505391
(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
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
N'-[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 55547973
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-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
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'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
CID 55456111

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (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) is (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-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)NCc2ccc(CN3CCCCCC3)cc2)c1C.
What is the InChIKey of (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is USERUAGSXIFXSP-YUMHPJSZSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-21-15-26(23(3)32(21)22(2)20-34-4)16-27(17-29)28(33)30-18-24-9-11-25(12-10-24)19-31-13-7-5-6-8-14-31/h9-12,15-16,22H,5-8,13-14,18-20H2,1-4H3,(H,30,33)/b27-16-.
What are the key properties of (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 462.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 60602137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).