(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

C20H29N3O2 — CID 111470987

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCC2CCCC2O)c(C)n1CC(C)C
InChIInChI=1S/C20H29N3O2/c1-13(2)12-23-14(3)8-17(15(23)4)9-18(10-21)20(25)22-11-16-6-5-7-19(16)24/h8-9,13,16,19,24H,5-7,11-12H2,1-4H3,(H,22,25)/b18-9-
InChIKeyMGTSLPVABMGPAT-NVMNQCDNSA-N
MW343.47 g/mol
LogP2.95
Rot. Bonds6

About (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (PubChem CID 111470987) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
PubChem CID111470987
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCC2CCCC2O)c(C)n1CC(C)C
InChIInChI=1S/C20H29N3O2/c1-13(2)12-23-14(3)8-17(15(23)4)9-18(10-21)20(25)22-11-16-6-5-7-19(16)24/h8-9,13,16,19,24H,5-7,11-12H2,1-4H3,(H,22,25)/b18-9-
InChIKeyMGTSLPVABMGPAT-NVMNQCDNSA-N
XLogP2.95
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
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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Related Compounds

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
CID 86904301
2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98819277
N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
CID 78772632
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile
CID 134058147
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 134059488
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 86950846
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16556649
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 76859751

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (CID 111470987) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NCC2CCCC2O)c(C)n1CC(C)C.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The InChIKey is MGTSLPVABMGPAT-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(2)12-23-14(3)8-17(15(23)4)9-18(10-21)20(25)22-11-16-6-5-7-19(16)24/h8-9,13,16,19,24H,5-7,11-12H2,1-4H3,(H,22,25)/b18-9-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide has a molecular weight of 343.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is sourced from PubChem (CID 111470987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).