3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C23H34N4O3 — CID 86961205

IUPAC3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCOCCn1c(C)cc(/C=C(/C#N)C(=O)NC2CCCC(C(=O)NC(C)C)C2)c1C
InChIInChI=1S/C23H34N4O3/c1-15(2)25-22(28)18-7-6-8-21(13-18)26-23(29)20(14-24)12-19-11-16(3)27(17(19)4)9-10-30-5/h11-12,15,18,21H,6-10,13H2,1-5H3,(H,25,28)(H,26,29)/b20-12-
InChIKeyHKSXNRLFYUASCU-NDENLUEZSA-N
MW414.55 g/mol
LogP2.86
Rot. Bonds8

About 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 86961205) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID86961205
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCOCCn1c(C)cc(/C=C(/C#N)C(=O)NC2CCCC(C(=O)NC(C)C)C2)c1C
InChIInChI=1S/C23H34N4O3/c1-15(2)25-22(28)18-7-6-8-21(13-18)26-23(29)20(14-24)12-19-11-16(3)27(17(19)4)9-10-30-5/h11-12,15,18,21H,6-10,13H2,1-5H3,(H,25,28)(H,26,29)/b20-12-
InChIKeyHKSXNRLFYUASCU-NDENLUEZSA-N
XLogP2.86
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
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'}

Analyze 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309917
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252420
[(1R)-1-cyanoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769493
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252409
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309847
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252406
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558225
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 86961205) is 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is COCCn1c(C)cc(/C=C(/C#N)C(=O)NC2CCCC(C(=O)NC(C)C)C2)c1C.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is HKSXNRLFYUASCU-NDENLUEZSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-15(2)25-22(28)18-7-6-8-21(13-18)26-23(29)20(14-24)12-19-11-16(3)27(17(19)4)9-10-30-5/h11-12,15,18,21H,6-10,13H2,1-5H3,(H,25,28)(H,26,29)/b20-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 86961205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).