(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one

C21H20N4O — CID 98499166

IUPAC(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cnc2ccccc2n1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C21H20N4O/c26-21(11-10-17-14-22-19-8-4-5-9-20(19)24-17)25-13-12-18(15-25)23-16-6-2-1-3-7-16/h1-11,14,18,23H,12-13,15H2/b11-10-/t18-/m1/s1
InChIKeyFIFCJQKNMNQDJJ-RXQFDZFGSA-N
MW344.42 g/mol
LogP3.36
Rot. Bonds4

About (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one

(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one (PubChem CID 98499166) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
PubChem CID98499166
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1cnc2ccccc2n1)N1CC[C@@H](Nc2ccccc2)C1
InChIInChI=1S/C21H20N4O/c26-21(11-10-17-14-22-19-8-4-5-9-20(19)24-17)25-13-12-18(15-25)23-16-6-2-1-3-7-16/h1-11,14,18,23H,12-13,15H2/b11-10-/t18-/m1/s1
InChIKeyFIFCJQKNMNQDJJ-RXQFDZFGSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 36511505
1-[(E)-3-quinoxalin-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 78784791
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
1-(2-methylpiperidin-1-yl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 71903618
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901
N-(5-methyl-1,2-oxazol-3-yl)-1-[(E)-3-quinoxalin-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 39701776
(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 75475815
(E)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 33014689
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
(E)-N-propyl-3-quinoxalin-2-ylprop-2-enamide
CID 29292325
(E)-1-[(2S,4S)-4-fluoro-2-(methylaminomethyl)pyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 167773498

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one (CID 98499166) is (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one is O=C(/C=C\c1cnc2ccccc2n1)N1CC[C@@H](Nc2ccccc2)C1.
What is the InChIKey of (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
The InChIKey is FIFCJQKNMNQDJJ-RXQFDZFGSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21(11-10-17-14-22-19-8-4-5-9-20(19)24-17)25-13-12-18(15-25)23-16-6-2-1-3-7-16/h1-11,14,18,23H,12-13,15H2/b11-10-/t18-/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one?
(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one has a molecular weight of 344.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one is sourced from PubChem (CID 98499166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).