(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile

C20H27N3O — CID 24672024

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CC(C)CC(C)C2)c(C)n1C1CC1
InChIInChI=1S/C20H27N3O/c1-13-7-14(2)12-22(11-13)20(24)18(10-21)9-17-8-15(3)23(16(17)4)19-5-6-19/h8-9,13-14,19H,5-7,11-12H2,1-4H3/b18-9+
InChIKeyPDDYLVFWBLKSRP-GIJQJNRQSA-N
MW325.46 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 24672024) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID24672024
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CC(C)CC(C)C2)c(C)n1C1CC1
InChIInChI=1S/C20H27N3O/c1-13-7-14(2)12-22(11-13)20(24)18(10-21)9-17-8-15(3)23(16(17)4)19-5-6-19/h8-9,13-14,19H,5-7,11-12H2,1-4H3/b18-9+
InChIKeyPDDYLVFWBLKSRP-GIJQJNRQSA-N
XLogP3.85
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile (CID 24672024) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)N2CC(C)CC(C)C2)c(C)n1C1CC1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is PDDYLVFWBLKSRP-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H27N3O/c1-13-7-14(2)12-22(11-13)20(24)18(10-21)9-17-8-15(3)23(16(17)4)19-5-6-19/h8-9,13-14,19H,5-7,11-12H2,1-4H3/b18-9+.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 325.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 24672024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).